NP-MRD: Showing NP-Card for 2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane (NP0150883)

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Record Information

Version

2.0

Created at

2022-09-02 07:07:08 UTC

Updated at

2022-09-02 07:07:08 UTC

NP-MRD ID

NP0150883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

Description

Bis(2-methylundecan-2-yl) disulfide, also known as di-tert-dodecyl disulfide, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Bis(2-methylundecan-2-yl) disulfide is possibly neutral. An organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303231706272D          

 26 25  0  0  0  0            999 V2000
   -8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
    9.9444   -1.9321   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200   -0.9284   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.0019   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   -0.6812    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -1.5323    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -1.0402    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.5855   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -0.1214   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.0241    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.5240    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.9460   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.7508    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.2144    1.3940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.3724    0.0241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.5433    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    2.0128    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.2799    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    0.0669   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    0.9546    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.6792   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -0.6927   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258   -0.9027   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.0392   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6206   -0.1889   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0961   -1.5799   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4923   -1.8392   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786   -2.0271   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606   -1.6064   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -2.9487   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   -0.2689   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -1.4481   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    0.8760   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    0.4304   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344   -1.3063    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571    0.1086    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -2.0289    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -2.4461    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.2091    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -1.8437    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.2106   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.4237   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.1204   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.9840    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.7021    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    1.8730    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.9664   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.2581   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    2.0348   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.7728    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    3.6372    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.7483    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    2.3833    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    2.5957    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.2879   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -0.0584    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.1640    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.5324    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.2114   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.9644    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.0408   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.9341    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    0.9162   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    1.4134    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -1.4804   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -0.8179    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099   -1.9503   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220   -0.7172   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    1.1157   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2970   -0.1243    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3031    0.5899   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5426    0.0134   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4445   -2.3121   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0970   -1.7901    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1881   -1.2412   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7343   -2.9024   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6472   -1.6129   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
M  END


  Mrv1652303231706272D          

 26 25  0  0  0  0            999 V2000
   -8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3

> <INCHI_KEY>
LEDIWWJKWAMGLD-UHFFFAOYSA-N

> <FORMULA>
C24H50S2

> <MOLECULAR_WEIGHT>
402.78

> <EXACT_MASS>
402.335393958

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.6318364937881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
10.572235654666667

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
128.0536

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0     -16.719   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.385   1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.052   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.718   1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.384   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.050   1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.717   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.383   1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.049   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.716   1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.946   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.486   3.231   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -3.382   2.667   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -2.048   1.897   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.055   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.485   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane	ChEBI
Di-tert-dodecyl disulfide	ChEBI
Ditertiarydodecyldisulfide	ChEBI
2-Methyl-2-[(2-methylundecan-2-yl)disulphanyl]undecane	Generator
Di-tert-dodecyl disulphide	Generator
Ditertiarydodecyldisulphide	Generator
Bis(2-methylundecan-2-yl) disulphide	Generator

Chemical Formula

C₂₄H₅₀S₂

Average Mass

402.7800 Da

Monoisotopic Mass

402.33539 Da

IUPAC Name

2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

Traditional Name

2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC

InChI Identifier

InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3

InChI Key

LEDIWWJKWAMGLD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:84283 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.01	ALOGPS
logP	10.57	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	128.05 m³·mol⁻¹	ChemAxon
Polarizability	53.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062674

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

117981

PDB ID

Not Available

ChEBI ID

84283

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane (NP0150883)

MOL for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

3D MOL for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

3D SDF for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

3D-SDF for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

PDB for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

3D PDB for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

SMILES for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

INCHI for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

Structure for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)

3D Structure for NP0150883 (2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane)