(-)-1-(Methylthio)propyl 1-propenyl disulfide (CHEM028484)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:29:35 UTC
Update Date2016-11-09 01:18:42 UTC
Accession NumberCHEM028484
Identification
Common Name(-)-1-(Methylthio)propyl 1-propenyl disulfide
ClassSmall Molecule
Description(-)-1-(Methylthio)propyl 1-propenyl disulfide is found in green vegetables. (-)-1-(Methylthio)propyl 1-propenyl disulfide is a constituent of Ferula assa-foetida (asafoetida)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-1-(Methylthio)propyl 1-propenyl disulphideGenerator
(1E)-1-{[1-(methylsulphanyl)propyl]disulphanyl}prop-1-eneHMDB
Chemical FormulaC7H14S3
Average Molecular Mass194.381 g/mol
Monoisotopic Mass194.026 g/mol
CAS Registry NumberNot Available
IUPAC Name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
Traditional Name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
SMILESCCC(SC)SS\C=C\C
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
Chemical Taxonomy
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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-bc6f620e6706ac2d84a2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-9451b0083a7be166a7bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kg6-9500000000-6548ea9e501acdcd2fffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9100000000-9a434004b428149bdd58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-9bbdec90ad11d8df55a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9300000000-3a77c78952192300995cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7f54440a26fc2be2276cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b8890623ff708059466dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-3818890a41d409d8d362Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9000000000-ad62099a8c6fdcd4b7aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fdk-9600000000-7addf277323b7fbcd8a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-9000000000-97201864534626328ee8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022a-9000000000-646b48c829016ef9baa6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034440
FooDB IDFDB012846
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013718
ChEBI ID173935
PubChem Compound ID88159528
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.