NP-MRD: Showing NP-Card for 4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane (NP0213837)

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Record Information

Version

2.0

Created at

2022-09-05 12:56:36 UTC

Updated at

2022-09-05 12:56:36 UTC

NP-MRD ID

NP0213837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

Description

4-Benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane is found in Thermococcus acidaminovorans. 4-Benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.4055   -1.2274   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -0.1848   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.2566    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -0.7546   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.2106   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1404    1.7161   -1.1687 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    3.0194   -0.7762 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.5467    1.0905 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.3186    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5901    1.5278   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.4453   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.7589   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.7610   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.5547   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.3661    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    0.6151    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -0.3698    0.9234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.5351   -0.6652 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697   -2.1224    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -1.5936   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517   -0.8590   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.6920   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    1.2360    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -0.4869    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512    0.4894    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -1.6606    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -1.0099   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.4822    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.4046    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    1.3782   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    2.5289   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.9469   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -2.7028   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -2.3283   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -0.2044    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    1.5596    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18  5  1  0
 16 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  9 29  1  1
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
M  END


  Mrv1533004171508102D          

 18 19  0  0  0  0            999 V2000
   -0.8939    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    4.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    4.8783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    5.0012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    4.4401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    3.1527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    3.3958    0.0000 S   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
  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1SSSC(CC2=CC=CC=C2)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18S5/c1-10(2)8-12-14-15-13(17-18-16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3

> <INCHI_KEY>
SDHGTZSPUKEJMD-UHFFFAOYSA-N

> <FORMULA>
C13H18S5

> <MOLECULAR_WEIGHT>
334.59

> <EXACT_MASS>
334.00120645

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76059542482389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
6.129911894333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.61720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.669   9.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.133   9.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.735  10.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.535   7.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.071   7.772   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.841   9.106   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.364   9.336   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       5.493   8.288   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       5.378   6.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.711   5.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.711   4.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.045   3.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.045   2.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.711   1.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.378   2.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.378   3.672   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.105   5.885   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       2.634   6.339   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17    5                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈S₅

Average Mass

334.5900 Da

Monoisotopic Mass

334.00121 Da

IUPAC Name

4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

Traditional Name

4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

CAS Registry Number

Not Available

SMILES

CC(C)CC1SSSC(CC2=CC=CC=C2)SS1

InChI Identifier

InChI=1S/C13H18S5/c1-10(2)8-12-14-15-13(17-18-16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3

InChI Key

SDHGTZSPUKEJMD-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
Thermococcus acidaminovorans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic trisulfide
Organic disulfide
Organoheterocyclic compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.56	ALOGPS
logP	6.13	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.62 m³·mol⁻¹	ChemAxon
Polarizability	35.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

21773721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane (NP0213837)

MOL for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

3D MOL for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

3D SDF for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

3D-SDF for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

PDB for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

3D PDB for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

SMILES for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

INCHI for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

Structure for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

3D Structure for NP0213837 (4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)