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Methyl (methylthio)methyl disulfide (FDB008560)

Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2020-02-24 19:10:56 UTC
Primary IDFDB008560
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (methylthio)methyl disulfide
DescriptionMethyl (methylthio)methyl 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. Methyl (methylthio)methyl disulfide is a strong, onion, and sulfurous tasting compound. Methyl (methylthio)methyl disulfide has been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), milk and milk products, cereals and cereal products, cabbages (Brassica oleracea var. capitata), and brassicas. This could make methyl (methylthio)methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Methyl (methylthio)methyl disulfide.
CAS Number42474-44-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP1.78ALOGPS
logP2.02ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.19 m³·mol⁻¹ChemAxon
Polarizability15.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H8S3
IUPAC name(methyldisulfanyl)(methylsulfanyl)methane
InChI IdentifierInChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
InChI KeyMYIOBINSHMEDEY-UHFFFAOYSA-N
Isomeric SMILESCSCSSC
Average Molecular Weight140.291
Monoisotopic Molecular Weight139.978812326
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:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 25.68%; H 5.75%; S 68.57%DFC
Melting PointNot Available
Boiling PointBp0.01 32°DFC
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 (methylthio)methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01oy-9000000000-e183dcf9cd55b8e36595Spectrum
Predicted GC-MSMethyl (methylthio)methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-4417c30b94198418c7912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-a659e0df9ec86241428a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-9100000000-b7ad03975257a3c032d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-7900000000-c0f6e215aeb623eb88192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-fb0bb6a6e55e510e99ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-884b178e3d6d02c98c842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002p-9300000000-9747a75f414fb3be17cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-194a24899abd6b5f14fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b0df4c75679136f65f482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9200000000-f743f4793ba8f9ebad622021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-66c2afb4de10c844f8e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-4d65880b975d2acf69792021-09-22View Spectrum
NMRNot Available
ChemSpider ID84175
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID93236
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31875
CRC / DFC (Dictionary of Food Compounds) IDDNK55-J:DNK55-J
EAFUS ID2404
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1494741
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
Flavours
FlavorCitations
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference