Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2020-02-24 19:10:55 UTC
Primary IDFDB008510
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl methanethiosulfonate
DescriptionMethyl methanethiosulfonate, also known as MMTS, belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). Methyl methanethiosulfonate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl methanethiosulfonate exists in all living organisms, ranging from bacteria to humans. Methyl methanethiosulfonate is a pungent, roasted, and sulfurous tasting compound. Methyl methanethiosulfonate has been detected, but not quantified in, a few different foods, such as brassicas, garden onions, and onion-family vegetables. This could make methyl methanethiosulfonate a potential biomarker for the consumption of these foods.
CAS Number2949-92-0
Structure
Thumb
Synonyms
SynonymSource
Methyl methanethiolsulfonateChEBI
Methyl methanethiolsulfonic acidGenerator
Methyl methanethiolsulphonateGenerator
Methyl methanethiolsulphonic acidGenerator
Methyl methanethiosulfonic acidGenerator
Methyl methanethiosulphonateGenerator
Methyl methanethiosulphonic acidGenerator
Dimethyl thiosulfonateHMDB
Methanesulfonic acid, thio-, S-methyl esterHMDB
Methanesulfonothioic acid, S-methyl esterHMDB
Methanethiosulfonic acid, S-methyl esterHMDB
Methyl methanesulfonothioateHMDB
Methyl methanethio-sulfonateHMDB
MethylmethanethiosulfonateHMDB
MMTSHMDB
S-Methyl methanesulfonothioateHMDB
S-Methyl methanethiosulfonateHMDB
S-Methyl methanethiosulphonateHMDB
S-Methyl methylthiosulfonateHMDB
S-Methyl thiomethanesulfonateHMDB
S-Methyl methanethiosulfonic acidGenerator
S-Methyl methanethiosulphonic acidGenerator
Methyl methanethiosulfonateMeSH
Methanesulfonic acid, thio-, s-methyl esterbiospider
Methanesulfonothioic acid, s-methyl esterbiospider
Methanethiosulfonic acid, s-methyl esterbiospider
S-methyl methanesulfonothioatebiospider
S-methyl methanethiosulfonatebiospider
S-methyl methanethiosulphonatebiospider
S-methyl methylthiosulfonatebiospider
S-methyl thiomethanesulfonatebiospider
Predicted Properties
PropertyValueSource
Water Solubility34.3 g/LALOGPS
logP-0.4ALOGPS
logP-0.062ChemAxon
logS-0.57ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.54 m³·mol⁻¹ChemAxon
Polarizability11.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H6O2S2
IUPAC name(methanesulfonylsulfanyl)methane
InChI IdentifierInChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
InChI KeyXYONNSVDNIRXKZ-UHFFFAOYSA-N
Isomeric SMILESCSS(C)(=O)=O
Average Molecular Weight126.198
Monoisotopic Molecular Weight125.980920816
Classification
Description belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassNot Available
Direct ParentSulfonyls
Alternative Parents
Substituents
  • Sulfonyl
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 19.03%; H 4.79%; O 25.36%; S 50.82%DFC
Melting PointNot Available
Boiling PointBp1 75-76°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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9100000000-db7d9bd8360545f32850JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-1873b4844b5c916b8b5bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-cffd49d2b68280331eb2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9500000000-d601946140118a63d25aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-9600000000-a98d65ac507d0f78a11eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0e4291ac7f10f4b16b72JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d629237e84256c7ac3f2JSpectraViewer
ChemSpider ID17065
ChEMBL IDCHEMBL1236925
KEGG Compound IDNot Available
Pubchem Compound ID18064
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31832
CRC / DFC (Dictionary of Food Compounds) IDDMP07-O:DMP08-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDZ22
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1260071
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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