Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2015-07-20 22:23:46 UTC
Primary IDFDB008560
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (methylthio)methyl disulfide
DescriptionFound in essential oil of hops and in Camembert cheeses, cooked cabbage, broccoli and cauliflower
CAS Number42474-44-2
Structure
Thumb
Synonyms
SynonymSource
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
(methyldisulfanyl)(methylsulfanyl)methanebiospider
1-(methylthio)dimethyl disulfidebiospider
Methane, (methyldithio)(methylthio)-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-9000000000-e183dcf9cd55b8e36595View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-4417c30b94198418c791View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-a659e0df9ec86241428aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-9100000000-b7ad03975257a3c032d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-7900000000-c0f6e215aeb623eb8819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-fb0bb6a6e55e510e99ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-884b178e3d6d02c98c84View in MoNA
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
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