(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate (CHEM032795)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:42:14 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032795
Identification
Common Name(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
ClassSmall Molecule
Description(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate is found in onion-family vegetables. (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate is a constituent of garlic (Allium sativum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfuric acidGenerator
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphateGenerator
(e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphuric acidGenerator
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfuric acidHMDB
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphateHMDB
Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphuric acidHMDB
Chemical FormulaC9H14O4S2
Average Molecular Mass250.335 g/mol
Monoisotopic Mass250.033 g/mol
CAS Registry NumberNot Available
IUPAC Nameprop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate
Traditional Nameprop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate
SMILESC=CCOS(=O)(=O)OC\C=C\SCC=C
InChI IdentifierInChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChI KeyLRKSHTQJEZSHGG-WEVVVXLNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • Allyl sulfur compound
  • Thioenolether
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • 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 Solubility0.2 g/LALOGPS
logP1.3ALOGPS
logP2.24ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.12 m³·mol⁻¹ChemAxon
Polarizability25.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9540000000-8b3054b13c40f30355a8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h2f-7960000000-37cafe8598093640d64cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-ad010fe01e51f3cc48c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-3fa6052815be7f65580dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-4590000000-d79799819d0db9b654a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9840000000-0bd12ac169684094a247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0wu9-9700000000-226c69dd76af3d5fb34dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-4960000000-15852d6e4d9eef638802Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9100000000-36a371d6bbf252aff31cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-1911e906dde33e65cd69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0090000000-81a573a53104c5421fecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0290000000-9abaf0d4754799ac383cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7900000000-5671d78ff2a01e8d2eeaSpectrum
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 IDHMDB0039464
FooDB IDFDB019068
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9153086
ChEBI ID174286
PubChem Compound ID10977885
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.