chempirical

1-[(Phenylmethyl)thio]-2-propanone

C10H12OSCAS 10230-69-0180.27 g/mol

Open in Covalent MOL file
OS
KetoneSulfide

Properties

Molecular formula
C10H12OS
Molar mass
180.27 g/mol
Exact mass
180.0609 Da
Density
1.082 g/mL (at 20 °C)
Melting point
53–54 °C
Boiling point
155 °C
logP
2.51Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
10230-69-0
SMILES
CC(=O)CSCc1ccccc1
InChIKey
OIEDQMIEPJIRFT-UHFFFAOYSA-N
InChI
InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Weigh it out

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

Names and synonyms

9 names
  • 2-Propanone, 1-[(phenylmethyl)thio]-
  • 2-Propanone, (benzylthio)-
  • 2-Propanone, 1-(benzylthio)-
  • Benzylthio-2-propanone
  • 1-(Benzylthio)-2-propanone
  • (Benzylthio)acetone
  • 1-(Benzylthio)acetone
  • 1-Benzylsulfanylpropan-2-one
  • 1-(Benzylsulfanyl)propan-2-one

Work with 1-[(Phenylmethyl)thio]-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

2-[(Phenylmethyl)thio]acetic acid103-46-858 % similar Phenylacetone103-79-757 % similar Benzylacetone2550-26-755 % similar Dibenzyl sulfide538-74-952 % similar Benzyl acetoacetate5396-89-445 % similar 1-Phenoxy-2-propanone621-87-443 % similar Benzoylacetone93-91-443 % similar 3-Oxo-N-(phenylmethyl)butanamide882-36-043 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook