Methyl 3-methylthiopropionate

C₅H₁₀O₂SCAS 13532-18-8134.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₀O₂S
Molar mass: 134.19 g/mol
Exact mass: 134.0402 Da
Density: 1.075 g/mL (at 20 °C)
Boiling point: 69 °C (at 11 Torr)
logP: 0.91Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed96.8% of notifiers

Aggregated from 155 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

13532-18-8

SMILES

COC(=O)CCSC

InChIKey

DMMJVMYCBULSIS-UHFFFAOYSA-N

InChI

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

Methyl 3-(methylthio)propionate
Propanoic acid, 3-(methylthio)-, methyl ester
Propionic acid, 3-(methylthio)-, methyl ester
Methyl β-methylthiopropionate
2-Methoxycarbonylethyl methyl sulfide
Methyl 3-methylthiopropanoate
NSC 76415
Methyl 3-(methylsulfanyl)propanoate

Work with Methyl 3-methylthiopropionate

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

Dimethyl 3,3'-dithiobispropionate15441-06-268 % similar Dimethyl 3,3′-thiodipropionate4131-74-268 % similar Methyl (methylthio)acetate16630-66-362 % similar Dimethyl succinate106-65-061 % similar Ethyl 3-(methylthio)propionate13327-56-559 % similar Dimethyl glutarate1119-40-058 % similar Methyl butyrate623-42-758 % similar Dimethyl adipate627-93-056 % similar

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

Same formula

Ethyl 2-mercaptopropionate19788-49-9 Ethyl (methylthio)acetate4455-13-4 Ethyl 3-mercaptopropionate5466-06-8

Elsewhere

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