S-Methyl 3-methylbutanethioate

C6H12OSCAS 23747-45-7132.22 g/mol

Open in Covalent MOL file
SO
Sulfide

Properties

Molecular formula
C6H12OS
Molar mass
132.22 g/mol
Exact mass
132.0609 Da
Density
0.935–0.94 g/mL
Boiling point
50 °C (at 20 Torr)
logP
1.92Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Flammable (GHS02)

Aggregated from 1,380 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
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

Weigh it out

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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 2,8-Dimethylnonane-4,6-dione7307-08-642 % similar Isovaleryl chloride108-12-341 % similar Isovaleric anhydride1468-39-941 % similar 3-Methylbutanoic acid503-74-241 % 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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