Record Information
Version1.0
Creation date2010-04-08 22:09:26 UTC
Update date2019-11-26 03:04:29 UTC
Primary IDFDB011033
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl 1-(propylthio)propyl disulfide
DescriptionPropyl 1-(propylthio)propyl disulfide 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. Propyl 1-(propylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), welsh onions (Allium fistulosum), onion-family vegetables, garden onion (var.), and green onion. This could make propyl 1-(propylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl 1-(propylthio)propyl disulfide.
CAS Number126876-27-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.92ALOGPS
logP4.57ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.94 m³·mol⁻¹ChemAxon
Polarizability26.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H20S3
IUPAC name1-(propyldisulfanyl)-1-(propylsulfanyl)propane
InChI IdentifierInChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3
InChI KeyNPIXBDUKSDQMKL-UHFFFAOYSA-N
Isomeric SMILESCCCSSC(CC)SCCC
Average Molecular Weight224.45
Monoisotopic Molecular Weight224.07271271
Classification
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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPropyl 1-(propylthio)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mp-8900000000-db399e51b9c0bfc32951Spectrum
Predicted GC-MSPropyl 1-(propylthio)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9820000000-817d0eba17c84f342e312016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-9700000000-00420184951535b77edf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9200000000-ef7ffa35b681125e7b2c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00gi-4940000000-2233d9c6320facd020ba2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9600000000-2ba2a1fcba5f4c3de7d12016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0563-9300000000-c548fdfd2fdca757ce152016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9220000000-7b3b740e9b78f3e025df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-4394a6343ce9bec9c55a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9100000000-d831f4041c3cbf9195592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057i-4900000000-fec92fbe9995ebba6b772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-9d9c6c67380bff0f55172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-ce6f7d57588085d7f5cc2021-09-22View Spectrum
NMRNot Available
ChemSpider ID460905
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID528859
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33040
CRC / DFC (Dictionary of Food Compounds) IDFYK34-X:FYK34-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Garden onion (var.)Expected but not quantifiedNot AvailableDFC CODES
Green onionExpected but not quantifiedNot AvailableDFC CODES
Red onionExpected but not quantifiedNot AvailableDFC CODES
Welsh onionExpected but not quantifiedNot AvailableDFC CODES
Garden onionExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis, Peter Hradsky, and Milan Kovac. Novel flavour components identified in the steam distillate of onion (Ailium cepa L.). Z. Lebensm Unters Forsch (1992) 195:459-462, DFC CODES
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference