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Showing Compound Methyl 1-propenyl disulfide (FDB021324)

Record Information
Version1.0
Creation date2010-04-08 22:15:37 UTC
Update date2025-11-19 02:36:46 UTC
Primary IDFDB021324
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 1-propenyl disulfide
Description(e)-methyl 1-propenyl disulfide is a member of the class of compounds known as organic disulfides. Organic disulfides are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (e)-methyl 1-propenyl disulfide can be found in onion-family vegetables and soft-necked garlic, which makes (e)-methyl 1-propenyl disulfide a potential biomarker for the consumption of these food products.
CAS Number5905-47-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e)-Methyl 1-propenyl disulphideGenerator
(1Z)-1-(Methyldisulphanyl)prop-1-eneHMDB
(Z)-Methyl 1-propenyl disulphideHMDB
1-propenyl methyl disulfidebiospider
4,5-Dithia-2-hexenedb_source
Disulfide, methyl 1-propenylbiospider
FEMA 3576db_source
Methyl prop-1-enyl disulphidebiospider
Methyl propenyl disulfidebiospider
Methyl-1-propenyl disulphidebiospider
Methyldithio-1-propenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.48ALOGPS
logP2.09ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.52 m³·mol⁻¹ChemAxon
Polarizability12.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8S2
IUPAC name(1Z)-1-(methyldisulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-
InChI KeyFUDUFCLRGSEHAJ-ARJAWSKDSA-N
Isomeric SMILESCSS\C=C/C
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
Classification
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
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.96%; H 6.71%; S 53.34%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl-cis-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006y-9000000000-29535f309e30853ecfb5Spectrum
Predicted GC-MSMethyl-cis-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-2d2360ac26f02b7cf56b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9200000000-a40b53904e8090bd57f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3984de1e627880fa45732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-ba06b32fd03b6da91c122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-9000000000-8f8276ef108e70394aa12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-536cd82dbfe1b54c099d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-d8d46c9e250d128713ce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-314f271342e689564cc12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-85a088a8d151d726cfc92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-9100000000-4598a7e8740406313ba32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-7884766dbe441f70793b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-7ac4d23cbbb2c76ee18c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4828837
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6164465
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0041391
CRC / DFC (Dictionary of Food Compounds) IDNQV54-M:NQV54-M
EAFUS ID2479
Dr. Duke IDMETHYL-1-PROPENYL-DISULFIDE
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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).