Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2020-02-24 19:10:57 UTC
Primary IDFDB008846
Secondary Accession Numbers
  • FDB008848
Chemical Information
FooDB Name(E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide
Description(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H) (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), onion-family vegetables, welsh onions (Allium fistulosum), garden onion (var.), and red onion. This could make (Z)-methyl 3-(methylsulfinyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide.
CAS Number104228-50-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.44 g/LALOGPS
logP1.13ALOGPS
logP0.07ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)16.02ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability18.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10OS3
IUPAC name(1E)-3-methanesulfinyl-1-(methyldisulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C5H10OS3/c1-7-8-4-3-5-9(2)6/h3-4H,5H2,1-2H3/b4-3+
InChI KeyCXAHNLQTKCEOAB-ONEGZZNKSA-N
Isomeric SMILESCSS\C=C\CS(C)=O
Average Molecular Weight182.327
Monoisotopic Molecular Weight181.989377012
Classification
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0j4m-9300000000-4df2e073c528fe4f5b50Spectrum
Predicted GC-MS(E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-469faad6dc4ccd67df3f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-4900000000-239e3b10285164b70afc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r7-9300000000-b7a5adf12df3bba0619a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-9600000000-ccd22baa1d9a77b7bdd22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-2fe95b86cc939f50b66c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-1d38ef35ff3ce0e8432c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-9600000000-35b9e547aa1762b50ef72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-9100000000-6b4404a44ab3a43c10c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-cdf9f1e18231dba503f42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-2087ed8747164df6b2d72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01e9-9600000000-d963d6f84363bb9f16282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-77a8dbc14d42374b113a2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDYJ25-U:DYV30-A
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 onionExpected but not quantifiedNot AvailableDFC CODES
GarlicExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 2 of 2 entries
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