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Showing NP-Card for (-)-1-(Methylthio)propyl 1-propenyl disulfide (NP0335816)

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Record Information
Version2.0
Created at2024-09-11 03:22:31 UTC
Updated at2024-09-11 03:22:31 UTC
NP-MRD IDNP0335816
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-1-(Methylthio)propyl 1-propenyl disulfide
Description(-)-1-(Methylthio)propyl 1-propenyl disulfide belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). Based on a literature review very few articles have been published on (-)-1-(Methylthio)propyl 1-propenyl disulfide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)


  Mrv2104 05262305542D          

 10  9  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)

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3D SDF for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)

  Mrv2104 05262305542D          

 10  9  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(SC)SS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
IBBCARUEUHCYHK-GQCTYLIANA-N

> <FORMULA>
C7H14S3

> <MOLECULAR_WEIGHT>
194.37

> <EXACT_MASS>
194.025763973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.321722232926405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene

> <JCHEM_LOGP>
3.6762615816666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
57.7516

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)
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PDB for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.770  -2.874   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8   10                                                  
CONECT    8    3    7                                                       
CONECT    9    6   10                                                       
CONECT   10    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)
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SMILES for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)
CCC(SC)SS\C=C\C
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INCHI for NP0335816 ((-)-1-(Methylthio)propyl 1-propenyl disulfide)
InChI=1/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+
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Synonyms
ValueSource
(-)-1-(Methylthio)propyl 1-propenyl disulphideGenerator
Chemical FormulaC7H14S3
Average Mass194.3700 Da
Monoisotopic Mass194.02576 Da
IUPAC Name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
Traditional Name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
CAS Registry NumberNot Available
SMILES
CCC(SC)SS\C=C\C
InChI Identifier
InChI=1/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIBBCARUEUHCYHK-GQCTYLIANA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassNot Available
Direct ParentOrganic disulfides  
Alternative Parents
Substituents
  • Organic disulfide
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
logP3.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings0ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References