(E)-1-Propenyl 1-(propylthio)propyl disulfide (CHEM027346)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:40:44 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027346
Identification
Common Name(E)-1-Propenyl 1-(propylthio)propyl disulfide
ClassSmall Molecule
Description(Z)-1-Propenyl 1-(propylthio)propyl disulfide is found in onion-family vegetables. (Z)-1-Propenyl 1-(propylthio)propyl disulfide is a constituent of Allium fistulosum (Welsh onion).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(e)-1-Propenyl 1-(propylthio)propyl disulphideGenerator
(1E)-1-{[1-(propylsulphanyl)propyl]disulphanyl}prop-1-eneHMDB
Chemical FormulaC9H18S3
Average Molecular Mass222.434 g/mol
Monoisotopic Mass222.057 g/mol
CAS Registry Number137363-95-2
IUPAC Name(1E)-1-{[1-(propylsulfanyl)propyl]disulfanyl}prop-1-ene
Traditional Name(1E)-1-{[1-(propylsulfanyl)propyl]disulfanyl}prop-1-ene
SMILESCCCSC(CC)SS\C=C\C
InChI IdentifierInChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+
InChI KeyZJSMHYXMALNRQK-VMPITWQZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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 Solubility0.017 g/LALOGPS
logP4.84ALOGPS
logP4.45ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.07 m³·mol⁻¹ChemAxon
Polarizability25.38 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, Positivesplash10-0006-7900000000-9f99a9f8c0fb7a96cb11Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-9720000000-149b7e91df78f75c96d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kkc-9700000000-58a868e79af3d79f2d96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-15cc297e2cb9aee09ac9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-5950000000-0247ceffd33e3383a06eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9600000000-1e1ed3c1609538a81ef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00al-9300000000-d4a512bab98311abe73cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-9850000000-b4730184cfbcb51894dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1900000000-abfad3157bc42f675140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-9300000000-210216f86f888a1544dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f8a-2900000000-cf2945faff30f02ed10bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00vi-9600000000-2cda612dabf73e479bf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-d9b292b68911ac65178dSpectrum
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 IDHMDB0033072
FooDB IDFDB011066
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4509584
ChEBI ID174131
PubChem Compound ID5352729
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.