Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2018-05-28 22:46:02 UTC
Primary IDFDB008313
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(Methylthio)-1-propene
DescriptionConstituent of garlic volatiles. Potential nutriceutical. 3-(Methylthio)-1-propene is found in many foods, some of which are onion-family vegetables, soft-necked garlic, ginger, and garden onion.
CAS Number10152-76-8
Structure
Thumb
Synonyms
SynonymSource
3-(Methylsulphanyl)prop-1-eneGenerator
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
AllylmethylsulfideHMDB
1-Propene, 3-(methylthio)-biospider
3-methylthio-1-propenebiospider
Allyl methyl sulfide, 8CIdb_source
CH3SCH2CH=CH2biospider
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
Chemical FormulaC4H8S
IUPAC name3-(methylsulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChI KeyNVLPQIPTCCLBEU-UHFFFAOYSA-N
Isomeric SMILESCSCC=C
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
Classification
Description belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.49%; H 9.14%; S 36.37%DFC
Melting PointNot Available
Boiling PointBp 91-93°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.88DFC
Refractive Indexn20D 1.4712DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000j-9000000000-cda664188b696a90957dView in MoNA
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
ChemSpider ID21159856
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66282
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31653
CRC / DFC (Dictionary of Food Compounds) IDDFW32-E:DFW32-E
EAFUS IDNot Available
Dr. Duke IDMETHYL-ALLYL-SULFIDE|ALLYLMETHYLSULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038781
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 / Bioactivities
DescriptorIDDefinitionReference
acantholyticDUKE
pemphigenicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).