You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:40 UTC
Update Date2018-04-16 17:01:37 UTC
HMDB IDHMDB0031653
Secondary Accession Numbers
  • HMDB31653
Metabolite Identification
Common Name3-(Methylthio)-1-propene
Description3-(methylthio)-1-propene, also known as methyl propenyl sulfide or allyl methyl sulfide, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 3-(methylthio)-1-propene is an alliaceous, garlic, and onion tasting compound found in garden onion, ginger, onion-family vegetables, and soft-necked garlic, which makes 3-(methylthio)-1-propene a potential biomarker for the consumption of these food products. 3-(methylthio)-1-propene can be found primarily in breast milk, feces, saliva, and urine. 3-(Methylthio)-1-propene is found in garden onion. 3-(Methylthio)-1-propene is a constituent of garlic volatiles. Potential nutriceutical.
Structure
Thumb
Synonyms
ValueSource
3-(Methylsulfanyl)-1-propeneHMDB
3-(methylthio)PropeneHMDB
3-methylthio-1-PropeneHMDB
Allyl methyl sulfideHMDB
Allyl methyl sulfide, 8ciHMDB
Allyl methyl sulphideHMDB
CH3Sch2CH=ch2HMDB
Methyl 2-propenyl sulfideHMDB
Methyl allyl sulfideHMDB
Methyl propenyl sulfideHMDB
Methylallyl sulphideHMDB
Sulfide, allyl methylHMDB
AllylmethylsulfideMeSH
Chemical FormulaC4H8S
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
IUPAC Name3-(methylsulfanyl)prop-1-ene
Traditional Nameallyl methyl sulfide
CAS Registry Number10152-76-8
SMILES
CSCC=C
InChI Identifier
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChI KeyNVLPQIPTCCLBEU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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
Water Solubility0.92 g/LALOGPS
logP1.46ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.1 m³·mol⁻¹ChemAxon
Polarizability10.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000j-9000000000-cda664188b696a90957dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8eede5374ce73085362fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-c61da1bdc5fec854f9cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-19d9029abea911bc3706View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-3e5187fc43aa8913e006View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-c16f1e63172646987a08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-383e8f6bd844fd229733View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-f775228c04200c31c12bView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Breast Milk
  • Feces
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected but not Quantified Adult (>18 years old)FemaleNormal details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008313
KNApSAcK IDNot Available
Chemspider ID21159856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66282
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .