4-(Methylthio)-4-methyl-2-pentanone

C7H14OSCAS 23550-40-5146.25 g/mol

Open in Covalent MOL file
SO
KetoneSulfide

Properties

Molecular formula
C7H14OS
Molar mass
146.25 g/mol
Exact mass
146.0765 Da
Density
0.964 g/mL
Boiling point
84 °C (at 12 Torr)
logP
2.11Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Not classified as hazardous under GHS by 122 ECHA notifiers. Aggregated from 122 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
23550-40-5
SMILES
CSC(C)(C)CC(C)=O
InChIKey
DHANVOSHQILVNQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3

Weigh it out

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

Names and synonyms

3 names
  • 2-Pentanone, 4-methyl-4-(methylthio)-
  • 4-Methyl-4-(methylthio)-2-pentanone
  • 4-Methylmercapto-4-methylpentan-2-one

Work with 4-(Methylthio)-4-methyl-2-pentanone

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

4-Mercapto-4-methyl-2-pentanone19872-52-750 % similar 4,4-Dimethyl-2-pentanone590-50-150 % similar 2-Methyl-2-pentanol-4-one123-42-245 % similar 4-Amino-4-methyl-2-pentanone625-04-745 % similar 4,4,4-Trifluorobutan-2-one2366-70-343 % similar 4-Methoxy-4-methyl-2-pentanone107-70-042 % similar 1-Methylthio-2-propanone14109-72-939 % similar 1,1-Dimethyl-3-oxobutylammonium hydrogen oxalate625-03-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylthiohexanal38433-74-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook