Methyl 1-(1-propenylthio)propyl disulfide (CHEM027318)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:39:45 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027318
Identification
Common NameMethyl 1-(1-propenylthio)propyl disulfide
ClassSmall Molecule
DescriptionMethyl 1-(1-propenylthio)propyl disulfide is found in onion-family vegetables. Methyl 1-(1-propenylthio)propyl disulfide is a constituent of Allium cepa (onion) oil and Allium fistulosum (Welsh onion).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 1-(1-propenylthio)propyl disulphideGenerator
4-Ethyl-2,3,5-trithia-6-octeneHMDB
1-(Methyldisulphanyl)-1-[(1E)-prop-1-en-1-ylsulphanyl]propaneGenerator
Chemical FormulaC7H14S3
Average Molecular Mass194.381 g/mol
Monoisotopic Mass194.026 g/mol
CAS Registry Number126876-23-1
IUPAC Name1-(methyldisulfanyl)-1-[(1E)-prop-1-en-1-ylsulfanyl]propane
Traditional Name1-(methyldisulfanyl)-1-[(1E)-prop-1-en-1-ylsulfanyl]propane
SMILESCCC(SSC)S\C=C\C
InChI IdentifierInChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyMLJHEPZOIZWECP-GQCTYLIASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • 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 Solubility0.1 g/LALOGPS
logP3.66ALOGPS
logP3.44ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.98 m³·mol⁻¹ChemAxon
Polarizability21.39 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, Positivesplash10-004m-9400000000-cbcdbb5d51b50acf42b0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-8900000000-4f0f26a730e67227fa49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00gl-9300000000-805d8d240deaa8fa51dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9100000000-68f91bc73e91901d198bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-6900000000-abf3d9aba49061423dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-9300000000-6a7c9c47fafaf2263df5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008l-9100000000-fcdedf5a45f4a6bccca9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mk-4900000000-bba4fce20fcf7cfc5e21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-387b3094496baa464bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-a0bf9100f1b84004db0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-899991402a1d603b1888Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9100000000-30e933c907965aaefb65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-727b36d1f7b59999afaeSpectrum
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 IDHMDB0033043
FooDB IDFDB011036
Phenol Explorer IDNot Available
KNApSAcK IDC00056774
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4509583
ChEBI ID173934
PubChem Compound ID5352728
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.