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
DescriptionIsolated from cauliflower (Brassica oleracea variety botrytis). Detected in the aroma of caucas (Allium victorialis). Antimutagenic agent. Methyl methanethiosulfonate is found in onion-family vegetables and brassicas.
CAS Number2949-92-0
Structure
Thumb
Synonyms
SynonymSource
Dimethyl thiosulfonatebiospider
Methanesulfonic acid, thio-, s-methyl esterbiospider
Methanesulfonothioic acid, s-methyl esterbiospider
Methanethiosulfonic acid, s-methyl esterbiospider
Methyl methanesulfonothioatebiospider
Methyl methanethio-sulfonatebiospider
Methyl methanethiolsulfonatebiospider
Methyl methanethiolsulfonic acidGenerator
Methyl methanethiolsulphonateGenerator
Methyl methanethiolsulphonic acidGenerator
Methyl methanethiosulfonatedb_source
Methylmethanethiosulfonatebiospider
MMTSbiospider
S-methyl methanesulfonothioatebiospider
S-methyl methanethiosulfonatebiospider
S-methyl methanethiosulphonatebiospider
S-methyl methylthiosulfonatebiospider
S-methyl thiomethanesulfonatebiospider
Predicted PropertiesNot Available
Chemical FormulaC2H6O2S2
IUPAC name
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
ClassificationNot classified
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
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
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