chempirical

1-(Methylthio)-2-propanone

C4H8OSCAS 14109-72-9104.17 g/mol

Open in Covalent MOL file
SO
KetoneSulfide

Properties

Molecular formula
C4H8OS
Molar mass
104.17 g/mol
Exact mass
104.0296 Da
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

Identifiers

CAS number
14109-72-9
SMILES
CSCC(C)=O
InChIKey
UKFADLGENFFWHR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • 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 Methylthiomethyl ethyl ketone13678-58-544 % similar Methyl (methylthio)acetate16630-66-342 % similar Butanone78-93-341 % similar Aminoacetone hydrochloride7737-17-940 % similar 4-(Methylthio)-4-methyl-2-pentanone23550-40-539 % similar

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

Same formula

1,4-Oxathiane15980-15-1 Tetramethylene sulfoxide1600-44-8 Methional3268-49-3 3-Mercapto-2-butanone40789-98-8 S-Methyl thiopropionate5925-75-7 S-Ethyl thioacetate625-60-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook