4-(Methylthio)-2-butanone

C₅H₁₀OSCAS 34047-39-7118.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₀OS
Molar mass: 118.19 g/mol
Exact mass: 118.0452 Da
Density: 1–1.007 g/mL
Boiling point: 77–78 °C (at 20 Torr)
logP: 1.33Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed91.7% of notifiers

Aggregated from 1,402 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

34047-39-7

SMILES

CSCCC(C)=O

InChIKey

DRGHCRKOWMAZAO-UHFFFAOYSA-N

InChI

InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

2 names

2-Butanone, 4-(methylthio)-
4-Methylsulfanylbutan-2-one

Work with 4-(Methylthio)-2-butanone

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-Methylthio-2-propanone14109-72-957 % similar Hexane-2,5-dione110-13-455 % similar 2-Pentanone107-87-952 % similar 3-(Methylthio)propanoic acid646-01-550 % similar 2,15-Hexadecanedione18650-13-048 % similar Methyl 3-methylthiopropionate13532-18-846 % similar 4-Hydroxy-2-butanone590-90-944 % similar 4-Chloro-2-butanone6322-49-244 % similar

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

Same formula

Methylthiomethyl ethyl ketone13678-58-5 3-(Methylthio)butanal16630-52-7 S-Propyl thioacetate2307-10-0 S-Ethyl propanethioate2432-42-0 S-Methyl butanethioate2432-51-1 2,2-Dimethylpropanethioic acid55561-02-9 Tetrahydro-2-methyl-3-furanthiol57124-87-5 3-Mercapto-2-pentanone67633-97-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook