S-Methyl 3-methylbutanethioate

C₆H₁₂OSCAS 23747-45-7132.22 g/mol

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Properties

Molecular formula: C₆H₁₂OS
Molar mass: 132.22 g/mol
Exact mass: 132.0609 Da
Boiling point: 50 °C (at 20 Torr)
logP: 1.92Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

23747-45-7

SMILES

CSC(=O)CC(C)C

InChIKey

MPLWTJZAFOVXKP-UHFFFAOYSA-N

InChI

InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

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Names and synonyms

2 names

Butanethioic acid, 3-methyl-, S-methyl ester
Butyric acid, 3-methylthio-, S-methyl ester

Work with S-Methyl 3-methylbutanethioate

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

S-Methyl thiopropionate5925-75-748 % similar Isobutyl ketone108-83-846 % similar S-Methyl butanethioate2432-51-144 % similar Methyl isobutyl ketone108-10-142 % similar Isovaleryl chloride108-12-341 % similar Isovaleric anhydride1468-39-941 % similar 3-Methylbutanoic acid503-74-241 % similar Methyl isovalerate556-24-138 % similar

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

Same formula

4-Mercapto-4-methyl-2-pentanone19872-52-7 3-Mercapto-2-methylpentanal227456-28-2

Elsewhere

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