NP-MRD: Showing NP-Card for 3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane (NP0152649)

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Record Information

Version

2.0

Created at

2022-09-02 09:10:34 UTC

Updated at

2022-09-02 09:10:34 UTC

NP-MRD ID

NP0152649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane

Description

3-(Propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane 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. 3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane is found in Allium ampeloprasum. Based on a literature review very few articles have been published on 3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
    6.6462    1.2154    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.5735    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    2.9477    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.1547    0.8743 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.6185    0.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2540   -0.5545    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -1.1482    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.0495   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.9795   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    1.1355   -0.4145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.6883   -0.4665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.7926   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -2.0336   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -2.3539   -0.9823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4182   -2.5120    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -2.8499    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -1.4156   -1.1587 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    0.3245   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    0.7330    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    2.2451    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    1.2352   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.7604   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    0.6004    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    2.6660    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    3.2955    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    4.0982    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0257   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.7114    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.2964    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.3793    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -2.2423    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -1.1824    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.7472    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.0909   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.9159   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.5818   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.9869   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.7851   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    0.1303   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -1.9790   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -2.9316   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -3.4472   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -3.4253    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -1.6979    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -2.0897    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.7661    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -3.8341    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161    0.9492   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    0.7064   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    0.2712    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    0.3561    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    2.5717    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906    2.5622    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    2.6733   -0.3436 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  1
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  6
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652309022211102D          

 20 19  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
  5  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
 11 12  1  0  0  0  0
 12 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSC(CC)CCSSCCC(CC)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34S4/c1-5-11-17-15(7-3)9-13-19-20-14-10-16(8-4)18-12-6-2/h15-16H,5-14H2,1-4H3

> <INCHI_KEY>
AKIHQELRFPHRPZ-UHFFFAOYSA-N

> <FORMULA>
C16H34S4

> <MOLECULAR_WEIGHT>
354.69

> <EXACT_MASS>
354.154335791

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08898185295607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
6.536823544000001

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
107.39379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      15.194   8.772   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.527   6.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861   5.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      20.528   8.772   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      21.862   8.002   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.863  10.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.197  11.082   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      27.197   8.002   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.198   8.772   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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
3-(Propylsulphanyl)-1-{[3-(propylsulphanyl)pentyl]disulphanyl}pentane	Generator

Chemical Formula

C₁₆H₃₄S₄

Average Mass

354.6900 Da

Monoisotopic Mass

354.15434 Da

IUPAC Name

3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane

Traditional Name

3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane

CAS Registry Number

Not Available

SMILES

CCCSC(CC)CCSSCCC(CC)SCCC

InChI Identifier

InChI=1S/C16H34S4/c1-5-11-17-15(7-3)9-13-19-20-14-10-16(8-4)18-12-6-2/h15-16H,5-14H2,1-4H3

InChI Key

AKIHQELRFPHRPZ-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

Species Name	Source	Reference
Allium ampeloprasum	LOTUS Database	35616633

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
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	7.19	ALOGPS
logP	6.54	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.39 m³·mol⁻¹	ChemAxon
Polarizability	44.09 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

Not Available

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

163192250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane (NP0152649)

MOL for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

3D MOL for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

3D SDF for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

3D-SDF for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

PDB for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

3D PDB for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

SMILES for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

INCHI for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

Structure for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)

3D Structure for NP0152649 (3-(propylsulfanyl)-1-{[3-(propylsulfanyl)pentyl]disulfanyl}pentane)