AFCDB: Methyl methanethiosulfonate (FDB008510)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:07 UTC

Update date

2020-02-24 19:10:55 UTC

Primary ID

FDB008510

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl methanethiosulfonate

Description

Methyl 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 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, several different foods, such as green onion, onion-family vegetables, welsh onions (Allium fistulosum), garden onion (var.), and brassicas. This could make methyl methanethiosulfonate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl methanethiosulfonate.

CAS Number

2949-92-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	34.3 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-0.062	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	27.54 m³·mol⁻¹	ChemAxon
Polarizability	11.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H6O2S2

IUPAC name

(methanesulfonylsulfanyl)methane

InChI Identifier

InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3

InChI Key

XYONNSVDNIRXKZ-UHFFFAOYSA-N

Isomeric SMILES

CSS(C)(=O)=O

Average Molecular Weight

126.198

Monoisotopic Molecular Weight

125.980920816

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).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Not Available

Direct Parent

Sulfonyls

Alternative Parents

Substituents

Sulfonyl
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfonic acid derivative (CHEBI:74357 )
a small molecule (METHYLMETHANETHIOSULFONATE )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 19.03%; H 4.79%; O 25.36%; S 50.82%	DFC
Melting Point	Not Available
Boiling Point	Bp1 75-76°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl methanethiosulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002b-9100000000-db7d9bd8360545f32850	Spectrum
Predicted GC-MS	Methyl methanethiosulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl methanethiosulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-1873b4844b5c916b8b5b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9100000000-cffd49d2b68280331eb2	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9500000000-d601946140118a63d25a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-9600000000-a98d65ac507d0f78a11e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-0e4291ac7f10f4b16b72	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d629237e84256c7ac3f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9300000000-6de4b526c6103bc2b705	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-d1e8da8fcb1cc25dbad3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-9000000000-678915a2646f1fd4ffbd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-0a937d8c210023627056	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-c64c3d33444e4c8abdab	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-ea9924b7c3b58cd43981	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17065

ChEMBL ID

CHEMBL1236925

KEGG Compound ID

Not Available

Pubchem Compound ID

18064

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31832

CRC / DFC (Dictionary of Food Compounds) ID

DMP07-O:DMP08-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Z22

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1260071

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Methyl methanethiosulfonate (FDB008510)

Structure for FDB008510 (Methyl methanethiosulfonate)