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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:46:05 UTC
Update Date2019-07-23 06:09:44 UTC
HMDB IDHMDB0031875
Secondary Accession Numbers
  • HMDB31875
Metabolite Identification
Common NameMethyl (methylthio)methyl disulfide
DescriptionMethyl (methylthio)methyl disulfide, also known as (methyldisulfanyl)(methylsulfanyl)methane or (methyldithio)(methylthio)-methane, 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 possibly neutral. Methyl (methylthio)methyl disulfide is a strong, onion, and sulfurous tasting compound. Outside of the human body, Methyl (methylthio)methyl disulfide has been detected, but not quantified in, several different foods, such as milk and milk products, cereals and cereal products, broccoli, cabbages, and cauliflowers. This could make methyl (methylthio)methyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862184
Synonyms
ValueSource
Methyl (methylthio)methyl disulphideGenerator
(Methyldisulfanyl)(methylsulfanyl)methaneHMDB
(Methyldithio)(methylthio)-methaneHMDB
1-(Methylthio)dimethyl disulfideHMDB
2,3,5-TrithiahexaneHMDB
2,4,5-TrithiahexaneHMDB
Disulfide, methyl (methylthio)methylHMDB
Methyl methylthiomethyl disulfideHMDB
Methyl(methylthio)methyl disulphideHMDB
(Methyldisulphanyl)(methylsulphanyl)methaneGenerator
Chemical FormulaC3H8S3
Average Molecular Weight140.291
Monoisotopic Molecular Weight139.978812326
IUPAC Name(methyldisulfanyl)(methylsulfanyl)methane
Traditional Name(methyldisulfanyl)(methylsulfanyl)methane
CAS Registry Number42474-44-2
SMILES
CSCSSC
InChI Identifier
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
InChI KeyMYIOBINSHMEDEY-UHFFFAOYSA-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-9000000000-e183dcf9cd55b8e36595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-4417c30b94198418c791Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-a659e0df9ec86241428aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-9100000000-b7ad03975257a3c032d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-7900000000-c0f6e215aeb623eb8819Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-fb0bb6a6e55e510e99ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-884b178e3d6d02c98c84Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008560
KNApSAcK IDNot Available
Chemspider ID84175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93236
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .