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Record Information
Version3.6
Creation Date2012-09-11 17:44:40 UTC
Update Date2016-02-11 02:00:54 UTC
HMDB IDHMDB31653
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Methylthio)-1-propene
Description3-(Methylthio)-1-propene is found in garden onion. 3-(Methylthio)-1-propene is a constituent of garlic volatiles. Potential nutriceutical. 3-(Methylthio)-1-propene belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R' (R,R'=alkyl,aryl).
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
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 KeyInChIKey=NVLPQIPTCCLBEU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
  • Microbial
BiofunctionNot Available
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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 mg/mLALOGPS
logP1.46ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.1 m3·mol-1ChemAxon
Polarizability10.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008313
KNApSAcK IDNot Available
Chemspider ID21159856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB31653
Metagene LinkHMDB31653
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.