1-Propenyl propyl sulfide (CHEM033490)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:12:32 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033490
Identification
Common Name1-Propenyl propyl sulfide
ClassSmall Molecule
Description1-Propenyl propyl sulfide is found in onion-family vegetables. 1-Propenyl propyl sulfide is a volatile constituent of Welsh onion, scallions, leek, garlic and shallots. Usually present as a mixture of (E)- and (Z)-isomers.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Propenyl propyl sulphideGenerator
(1E)-1-(Propylsulfanyl)-1-propeneHMDB
1-(propylthio)-1-Propene, 9ciHMDB
4-Thia-2-hepteneHMDB
(1E)-1-(Propylsulphanyl)prop-1-eneGenerator
Chemical FormulaC6H12S
Average Molecular Mass116.224 g/mol
Monoisotopic Mass116.066 g/mol
CAS Registry Number33922-70-2
IUPAC Name(1E)-1-(propylsulfanyl)prop-1-ene
Traditional Name(1E)-1-(propylsulfanyl)prop-1-ene
SMILESCCCS\C=C\C
InChI IdentifierInChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChI KeyRKVNNVDQIVWRNA-HWKANZROSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassThioenol ethers
Direct ParentThioenol ethers
Alternative Parents
Substituents
  • Thioenolether
  • Sulfenyl compound
  • 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 Solubility0.28 g/LALOGPS
logP3.36ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability14.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-4612e82254b50fe68b86Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-b73db5999ae946afd7f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-9200000000-56a836c16e79248fd94fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-38a73995c2d9a185a0e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-76f61ebfc2cb7e96c69cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9600000000-48470d772d144a0716b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9000000000-64f460d9d0267dcd8afcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9400000000-26ed5d5308366b3becf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-f749ba70353f32845eb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-7d368bff94f9476e6593Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-32451cb42d50036ae115Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-293530e7ec55cf598a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gi-9000000000-a813925a0d839f8532fbSpectrum
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 IDHMDB0040244
FooDB IDFDB019959
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4518538
ChEBI IDNot Available
PubChem Compound ID5366861
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.