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Showing NP-Card for Methylpropenyl trisulfide (NP0047231)

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Record Information
Version2.0
Created at2022-03-17 20:36:45 UTC
Updated at2022-03-17 20:36:45 UTC
NP-MRD IDNP0047231
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylpropenyl trisulfide
Description Methylpropenyl trisulfide is found in Allium fistulosum and Allium victorialis.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047231 (Methylpropenyl trisulfide)


  Mrv0541 02241212382D          

  7  6  0  0  0  0            999 V2000
   -4.0366    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    2.7107    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  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0047231 (Methylpropenyl trisulfide)

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3D SDF for NP0047231 (Methylpropenyl trisulfide)

  Mrv0541 02241212382D          

  7  6  0  0  0  0            999 V2000
   -4.0366    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    2.7107    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  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
WPRUFZZPIFLBDG-ONEGZZNKSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.456147502417437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.6817859376666666

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.2787

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047231 (Methylpropenyl trisulfide)
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PDB for NP0047231 (Methylpropenyl trisulfide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.535   5.060   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -6.201   5.830   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -4.868   5.060   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      -3.534   5.830   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -2.200   5.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.867   5.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.467   5.060   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0047231 (Methylpropenyl trisulfide)
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SMILES for NP0047231 (Methylpropenyl trisulfide)
CSSS\C=C\C
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INCHI for NP0047231 (Methylpropenyl trisulfide)
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+
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Synonyms
ValueSource
Methylpropenyl trisulphideGenerator
Chemical FormulaC4H8S3
Average Mass152.3010 Da
Monoisotopic Mass151.97881 Da
IUPAC Name1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane
Traditional Name1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane
CAS Registry NumberNot Available
SMILES
CSSS\C=C\C
InChI Identifier
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+
InChI KeyWPRUFZZPIFLBDG-ONEGZZNKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • M. H. Brodnitz, C. L. Pollock, and P. P. Vallon. Flavor Components of Onion Oil. J. Agric. Food C...
Allium fistulosumLOTUS Database
Allium victorialisLOTUS 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
    • 

  • Sulfenyl compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.44ALOGPS
logP2.68ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007897  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352690  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available