Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2019-11-27 17:23:13 UTC
Primary IDFDB012846
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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) (-)-1-(Methylthio)propyl 1-propenyl disulfide is possibly neutral (-)-1-(Methylthio)propyl 1-propenyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. This could make (-)-1-(methylthio)propyl 1-propenyl disulfide a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(-)-1-(Methylthio)propyl 1-propenyl disulphideGenerator
(1E)-1-{[1-(methylsulphanyl)propyl]disulphanyl}prop-1-eneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.67ALOGPS
logP3.68ChemAxon
logS-3.3ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14S3
IUPAC name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
InChI IdentifierInChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIBBCARUEUHCYHK-GQCTYLIASA-N
Isomeric SMILESCCC(SC)SS\C=C\C
Average Molecular Weight194.381
Monoisotopic Molecular Weight194.025762518
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 ParentsNot Available
SubstituentsNot Available
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 43.25%; H 7.26%; S 49.49%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 -8.4 (c, 0.2 in Me2CO)DFC
Spectroscopic UV Data[neutral] lmax 210 (e 10000) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-bc6f620e6706ac2d84a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-9451b0083a7be166a7bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kg6-9500000000-6548ea9e501acdcd2fffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9100000000-9a434004b428149bdd58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-9bbdec90ad11d8df55a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9300000000-3a77c78952192300995cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7f54440a26fc2be2276cView in MoNA
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 IDHMDB34440
CRC / DFC (Dictionary of Food Compounds) IDFYK43-Z:HML05-K
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