1-Methylthio-2-propanone
Properties
- Molecular formula
- C4H8OS
- Molar mass
- 104.17 g/mol
- Exact mass
- 104.0296 Da
- Density
- 0.967–0.973 g/mL
- Boiling point
- 152.5–153 °C
- logP
- 0.94Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
Aggregated from 1,383 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
14109-72-9SMILES
CSCC(C)=OInChIKey
UKFADLGENFFWHR-UHFFFAOYSA-NInChI
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- 1-(Methylthio)-2-propanone
- 2-Propanone, 1-(methylthio)-
- 2-Propanone, (methylthio)-
- (Methylthio)acetone
- α-(Methylthio)propanone
- 2-Thia-4-pentanone
- α-(Methylthio)acetone
- Acetonyl methyl sulfide
- 1-Methylsulfanylpropan-2-one
- 1-(Methylsulfanyl)acetone
Work with 1-Methylthio-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
4-(Methylthio)-2-butanone34047-39-757 % similar
(Methylthio)acetic acid2444-37-346 % similar
Hexane-2,5-dione110-13-445 % similar
Acetylacetone123-54-645 % similar
Methylthiomethyl ethyl ketone13678-58-544 % similar
Methyl (methylthio)acetate16630-66-342 % similar
Butanone78-93-341 % similar
Aminoacetone hydrochloride7737-17-940 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.