chempirical

Methyl (methylthio)acetate

C4H8O2SCAS 16630-66-3120.17 g/mol

Open in Covalent MOL file
OOS
EsterSulfide

Properties

Molecular formula
C4H8O2S
Molar mass
120.17 g/mol
Exact mass
120.0245 Da
Boiling point
53–55 °C (at 11 Torr)
logP
0.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Flammable (GHS02)

Aggregated from 172 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
16630-66-3
SMILES
COC(=O)CSC
InChIKey
HZYCAKGEXXKCDM-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Acetic acid, 2-(methylthio)-, methyl ester
  • Acetic acid, (methylthio)-, methyl ester
  • Methyl 2-(methylthio)acetate
  • (Methylthio)acetic acid methyl ester
  • Methylsulfanylacetic acid methyl ester
  • Methyl methylsulfanylacetate
  • Methylmercaptoacetic acid methyl ester

Work with Methyl (methylthio)acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-265 % similar Methyl 3-methylthiopropionate13532-18-862 % similar Ethyl (methylthio)acetate4455-13-456 % similar Dimethyl succinate106-65-052 % similar Dimethyl malonate108-59-852 % similar Methyl chloroacetate96-34-452 % similar Dimethyl glutarate1119-40-050 % similar Dimethyl 3,3'-dithiobispropionate15441-06-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sulfolane126-33-0 (Ethylsulfonyl)ethene1889-59-4 3-Mercaptoisobutyric acid26473-47-2 Methyl 3-mercaptopropionate2935-90-2 Dimethylsulfonioacetate4727-41-7 Ethyl mercaptoacetate623-51-8 2-(Ethylthio)acetic acid627-04-3 3-(Methylthio)propanoic acid646-01-5

Elsewhere

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