Ethyl (methylthio)acetate

C₅H₁₀O₂SCAS 4455-13-4134.19 g/mol

Open in Covalent MOL file

Ester Sulfide

Properties

Molecular formula: C₅H₁₀O₂S
Molar mass: 134.19 g/mol
Exact mass: 134.0402 Da
Density: 1.038–1.043 g/mL
Boiling point: 62 °C (at 13 Torr)
logP: 0.91Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H226 Flammable liquid and vapor99.3% of notifiers
H315 Causes skin irritation96.4% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation99.3% of notifiers

Aggregated from 137 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

4455-13-4

SMILES

CCOC(=O)CSC

InChIKey

MDIAKIHKBBNYHF-UHFFFAOYSA-N

InChI

InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

8 names

Acetic acid, 2-(methylthio)-, ethyl ester
Acetic acid, (methylthio)-, ethyl ester
Ethyl 2-methylthioacetate
NSC 165655
(Methylsulfanyl)acetic acid ethyl ester
(Methylthio)acetic acid ethyl ester
Ethyl 2-(methylsulfanyl)acetate
Ethyl methylmercapto-acetate

Work with Ethyl (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

Diethyl 2,2'-thiodiacetate925-47-368 % similar Ethyl 3-(methylthio)propionate13327-56-564 % similar Diethyl malonate105-53-356 % similar Diethyl succinate123-25-156 % similar Ethyl chloroacetate105-39-556 % similar Methyl (methylthio)acetate16630-66-356 % similar Ethyl propionate105-37-354 % similar Diethyl glutarate818-38-254 % similar

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

Same formula

Methyl 3-methylthiopropionate13532-18-8 Ethyl 2-mercaptopropionate19788-49-9 Ethyl 3-mercaptopropionate5466-06-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook