ContaminantDB: Methyl methanethiosulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:09:56 UTC

Update Date

2016-11-09 01:18:19 UTC

Accession Number

CHEM026674

Identification

Common Name

Methyl methanethiosulfonate

Class

Small Molecule

Description

A sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl methanethiolsulfonate	ChEBI
Methyl methanethiolsulfonic acid	Generator
Methyl methanethiolsulphonate	Generator
Methyl methanethiolsulphonic acid	Generator
Methyl methanethiosulfonic acid	Generator
Methyl methanethiosulphonate	Generator
Methyl methanethiosulphonic acid	Generator
MMTS	MeSH
Methyl methanesulfonothioate	MeSH
Dimethyl thiosulfonate	HMDB
Methanesulfonic acid, thio-, S-methyl ester	HMDB
Methanesulfonothioic acid, S-methyl ester	HMDB
Methanethiosulfonic acid, S-methyl ester	HMDB
Methyl methanethio-sulfonate	HMDB
Methylmethanethiosulfonate	HMDB
S-Methyl methanesulfonothioate	HMDB
S-Methyl methanethiosulfonate	HMDB
S-Methyl methanethiosulphonate	HMDB, Generator
S-Methyl methylthiosulfonate	HMDB
S-Methyl thiomethanesulfonate	HMDB
S-Methyl methanethiosulfonic acid	Generator
S-Methyl methanethiosulphonic acid	Generator
Methyl methanethiosulfonate	MeSH

Chemical Formula

C₂H₆O₂S₂

Average Molecular Mass

126.198 g/mol

Monoisotopic Mass

125.981 g/mol

CAS Registry Number

2949-92-0

IUPAC Name

(methanesulfonylsulfanyl)methane

Traditional Name

methyl methanethiosulfonate

SMILES

CSS(C)(=O)=O

InChI Identifier

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

InChI Key

XYONNSVDNIRXKZ-UHFFFAOYSA-N

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9100000000-db7d9bd8360545f32850	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-1873b4844b5c916b8b5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9100000000-cffd49d2b68280331eb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9500000000-d601946140118a63d25a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-9600000000-a98d65ac507d0f78a11e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-0e4291ac7f10f4b16b72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d629237e84256c7ac3f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9300000000-6de4b526c6103bc2b705	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-d1e8da8fcb1cc25dbad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-9000000000-678915a2646f1fd4ffbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-0a937d8c210023627056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-c64c3d33444e4c8abdab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-ea9924b7c3b58cd43981	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031832

FooDB ID

FDB008510

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

17065

ChEBI ID

74357

PubChem Compound ID

18064

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB20586

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Jensen PE, Shanbhag VP, Stigbrand T: Methanethiolation of the liberated cysteine residues of human alpha 2-macroglobulin treated with methylamine generates a derivative with similar functional characteristics as native alpha 2-macroglobulin. Eur J Biochem. 1995 Feb 1;227(3):612-6.

2. Alvear M, Jabalquinto AM, Cardemil E: Inactivation of chicken liver mevalonate 5-diphosphate decarboxylase by sulfhydryl-directed reagents: evidence of a functional dithiol. Biochim Biophys Acta. 1989 Jan 19;994(1):7-11.

3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Methyl methanethiosulfonate (CHEM026674)

Structure for CHEM026674: Methyl methanethiosulfonate