Record Information
Version1.0
Creation date2010-04-08 22:05:52 UTC
Update date2018-01-25 19:29:54 UTC
Primary IDFDB003585
Secondary Accession Numbers
  • FDB015388
Chemical Information
FooDB NameDi-2-propenyl-sulfane
DescriptionDi-2-propenyl sulfide, also known as allyl sulfide or 3-allylsulfanyl-propene, 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. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound and can be found in a number of food items such as onion-family vegetables, garden cress, horseradish, and brassicas, which makes di-2-propenyl sulfide a potential biomarker for the consumption of these food products. Di-2-propenyl sulfide can be found primarily in urine.
CAS Number592-88-1
Structure
Thumb
Synonyms
SynonymSource
Allyl sulfideKegg
Allyl sulphideGenerator
Di-2-propenyl sulphideGenerator
3,3'-Thiobis-1-propene, 9ciHMDB
3-(Allylsulfanyl)-1-propeneHMDB
4-Thia-1,6-heptadieneHMDB
Allyl monosulfideHMDB
Dially monosulfideHMDB
Diallyl monosulfideHMDB
Diallyl sulfideHMDB
Diallyl sulphideHMDB
Diallyl thioetherHMDB
DiallylsulfideHMDB
FEMA 2042HMDB
Thioallyl etherHMDB
Garlic oilHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.12ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10S
IUPAC name3-(prop-2-en-1-ylsulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBJVUCKUDDKUJF-UHFFFAOYSA-N
Isomeric SMILESC=CCSCC=C
Average Molecular Weight114.209
Monoisotopic Molecular Weight114.05032101
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d3029View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d3029View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8c911a80cbc033714affView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-ef1593bb56a98fb01078View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9000000000-7775bfdd85ea6b8c5ee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-2206bdb80fdbe2331f4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-8900000000-02638999a0813e3edbb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-9e3604136110408b2e14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0080-9000000000-f9b868c7f520945fbc31View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dm-9000000000-0c68c1a5c4edc15f7d94View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDI-PROP-2-ENYL-SULFANE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).