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Showing NP-Card for 4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane (NP0160447)

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Record Information
Version2.0
Created at2022-09-02 18:24:14 UTC
Updated at2022-09-02 18:24:15 UTC
NP-MRD IDNP0160447
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane
DescriptionSCHEMBL4939730 belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane is found in Thermococcus acidaminovorans. SCHEMBL4939730 is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)


  Mrv1533004251503492D          

 12 12  0  0  0  0            999 V2000
    1.5710    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.5665   -1.3607    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -0.4805   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.8484    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.2470   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.4003   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1294   -0.6395    0.8926 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.4715    2.2116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.2820    1.0639 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0552    0.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0196    0.4305   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.5675   -1.2623 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.7224   -1.5782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7678    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -2.1764    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.8010    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.9778   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.5598    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    1.2936   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.7045    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    0.3968   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -1.2313   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    1.4123   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -0.9606    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.2927    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.5250   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -0.0746   -1.3758 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
  9 11  1  0
 11 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  9 23  1  1
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)


  Mrv1533004251503492D          

 12 12  0  0  0  0            999 V2000
    1.5710    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1SSSC(C)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S5/c1-5(2)4-7-10-8-6(3)9-12-11-7/h5-7H,4H2,1-3H3

> <INCHI_KEY>
SDELMBSOFOANON-UHFFFAOYSA-N

> <FORMULA>
C7H14S5

> <MOLECULAR_WEIGHT>
258.49

> <EXACT_MASS>
257.969906321

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
26.758455927224535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.359234793666666

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.0534

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)

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PDB for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.933   6.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.266   4.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.986   1.876   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.369  -0.829   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.161  -2.216   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.131   0.375   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.211   1.876   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)
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SMILES for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)
CC(C)CC1SSSC(C)SS1
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INCHI for NP0160447 (4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane)
InChI=1S/C7H14S5/c1-5(2)4-7-10-8-6(3)9-12-11-7/h5-7H,4H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14S5
Average Mass258.4900 Da
Monoisotopic Mass257.96991 Da
IUPAC Name4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane
Traditional Name4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane
CAS Registry NumberNot Available
SMILES
CC(C)CC1SSSC(C)SS1
InChI Identifier
InChI=1S/C7H14S5/c1-5(2)4-7-10-8-6(3)9-12-11-7/h5-7H,4H2,1-3H3
InChI KeySDELMBSOFOANON-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thermococcus acidaminovoransLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic trisulfides  
Sub ClassNot Available
Direct ParentOrganic trisulfides  
Alternative Parents
Substituents
  • Organic trisulfide
    • 

  • Organic disulfide
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.43ALOGPS
logP4.36ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.05 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21773719  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]