1-(Methylsulfonyl)-2-propanone

C4H8O3SCAS 5000-46-4136.16 g/mol

Open in Covalent MOL file
OSOO
KetoneSulfone

Properties

Molecular formula
C4H8O3S
Molar mass
136.16 g/mol
Exact mass
136.0194 Da
Melting point
54 °C
logP
-0.38Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5000-46-4
SMILES
CC(=O)CS(C)(=O)=O
InChIKey
NWEYGXQKFVGUFR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • 2-Propanone, 1-(methylsulfonyl)-
  • 2-Propanone, (methylsulfonyl)-
  • (Methylsulfonyl)acetone
  • Methanesulfonylacetone
  • NSC 35395
  • 1-Methanesulfonylpropan-2-one
  • 1-(Methylsulphonyl)acetone

Work with 1-(Methylsulfonyl)-2-propanone

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

(Methylsulfonyl)acetic acid2516-97-450 % similar Methanesulfonylacetic acid methyl ester62020-09-146 % similar Ethyl (methylsulfonyl)acetate4455-15-643 % similar Hexane-2,5-dione110-13-441 % similar Acetylacetone123-54-641 % similar Phenylsulfonylacetone5000-44-241 % similar (p-Tolylsulphonyl)acetone5366-49-438 % similar Butanone78-93-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Oxathiane 4,4-dioxide107-61-9 2,4-Butanesultone1121-03-5 1,4-Butane sultone1633-83-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook