1-Propenyl 1-(1-propenylthio)propyl disulfide (CHEM032306)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:17:50 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032306
Identification
Common Name1-Propenyl 1-(1-propenylthio)propyl disulfide
ClassSmall Molecule
Description1-Propenyl 1-(1-propenylthio)propyl disulfide is found in onion-family vegetables. 1-Propenyl 1-(1-propenylthio)propyl disulfide is isolated from the Welsh onion (Allium fistulosum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Propenyl 1-(1-propenylthio)propyl disulphideGenerator
6-Ethyl-4,5,7-trithia-2,8-decadieneHMDB
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulphanyl]propyl}disulphanyl)prop-1-eneGenerator
Chemical FormulaC9H16S3
Average Molecular Mass220.418 g/mol
Monoisotopic Mass220.041 g/mol
CAS Registry Number126876-28-6
IUPAC Name(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
Traditional Name(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
SMILESCCC(SS\C=C\C)S\C=C/C
InChI IdentifierInChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+
InChI KeyYFTPKQUIYROJDX-DKBJKEKUSA-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
  • Organic disulfide
  • 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 Solubility0.018 g/LALOGPS
logP4.89ALOGPS
logP4.18ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.36 m³·mol⁻¹ChemAxon
Polarizability24.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-b7e3df97afcf266574cdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fs-9820000000-198ca65b096ba2d31ccbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kou-9700000000-d61969707e9339adad84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9100000000-4a95c4e2f3207eba876bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-5950000000-d6f6282570e583c964dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9600000000-d64e9b170c0fa90ba3f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ei-9300000000-1ab476a9e755e72c3df1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-9510000000-25abfaf658ffab474ddeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9400000000-454bea45c3f41f89d99eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-6900000000-a4212cefc24bce666a3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-7900000000-ba1096a0fa54eec9a821Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-69ac952de72cbb1eecf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-e8232f8bb0b0839f4da8Spectrum
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 IDHMDB0038967
FooDB IDFDB018453
Phenol Explorer IDNot Available
KNApSAcK IDC00056776
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014702
ChEBI IDNot Available
PubChem Compound ID131752500
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.