1-(1-Propenylthio)propyl propyl disulfide (CHEM027316)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:39:41 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027316
Identification
Common Name1-(1-Propenylthio)propyl propyl disulfide
ClassSmall Molecule
Description1-(1-Propenylthio)propyl propyl disulfide is found in onion-family vegetables. 1-(1-Propenylthio)propyl propyl disulfide is a constituent of Allium fistulosum (Welsh onion).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(1-Propenylthio)propyl propyl disulphideGenerator
2-(4-Morpholyl)-2-oxo-N-(3-bromophenyl)-acetamideHMDB
6-Ethyl-4,5,7-trithia-8-deceneHMDB
N-(3-Bromophenyl)-2-(4-morpholinyl)-2-oxoacetamideHMDB
1-[(1E)-Prop-1-en-1-ylsulphanyl]-1-(propyldisulphanyl)propaneGenerator
Chemical FormulaC9H18S3
Average Molecular Mass222.434 g/mol
Monoisotopic Mass222.057 g/mol
CAS Registry Number143193-11-7
IUPAC Name1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane
Traditional Name1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane
SMILESCCCSSC(CC)S\C=C\C
InChI IdentifierInChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
InChI KeyHWAMRUBZEUCVAJ-QPJJXVBHSA-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 Solubility0.016 g/LALOGPS
logP4.82ALOGPS
logP4.3ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.23 m³·mol⁻¹ChemAxon
Polarizability25.34 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, Positivesplash10-002f-9800000000-8ca6073b6812019af573Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fs-9820000000-3d8f0e52296059b8a78dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adl-9700000000-d8ed3afd7bdb8f87992dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9200000000-bb29d2f9526613072b84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4940000000-8c033b5b02c845a7a234Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9600000000-bc09bab29c4a10402ca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gr-9300000000-c9ae855673d3382e9fa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9120000000-b55c5da4691b0aa33979Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ae8b86a7283309a12b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9100000000-07f7ada6622702acf31dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-6900000000-3149c119b8097b5d917aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-11f2ecebe331f9b1f591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-844dab97bd2316454473Spectrum
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 IDHMDB0033041
FooDB IDFDB011034
Phenol Explorer IDNot Available
KNApSAcK IDC00057064
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4509621
ChEBI ID169897
PubChem Compound ID5352790
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.