Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2019-11-26 03:07:41 UTC
Primary IDFDB012824
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-1-Methylpropyl 1-propenyl disulfide
Description(-)-1-Methylpropyl 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) (-)-1-Methylpropyl 1-propenyl disulfide is possibly neutral (-)-1-Methylpropyl 1-propenyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. This could make (-)-1-methylpropyl 1-propenyl disulfide a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(-)-1-Methylpropyl 1-propenyl disulphideGenerator
2-[(1E)-Prop-1-en-1-yldisulphanyl]butaneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP4.64ALOGPS
logP3.33ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.16 m³·mol⁻¹ChemAxon
Polarizability18.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14S2
IUPAC name2-[(1E)-prop-1-en-1-yldisulfanyl]butane
InChI IdentifierInChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIOVUOUZQSDBAQN-GQCTYLIASA-N
Isomeric SMILESCCC(C)SS\C=C\C
Average Molecular Weight162.316
Monoisotopic Molecular Weight162.053691828
Classification
Description 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
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.80%; H 8.69%; S 39.51%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -15.9 (c, 1.25 in EtOH)DFC
Spectroscopic UV Data280 (e 790) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9200000000-09bbd644b4c1c93fe4d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8900000000-948e7af9beb5b5e35703JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-63b33ac2ea029f372b4bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-7336e3621d642322bcb8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-3c2a93ffed804f26e9bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9100000000-2aae8c325b76b8488223JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9400000000-8ef95000815af5aecaa1JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34426
CRC / DFC (Dictionary of Food Compounds) IDHLO83-O:HLY56-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference