chempirical

3-Acetylphenylisothiocyanate

C9H7NOSCAS 3125-71-1177.22 g/mol

Open in Covalent MOL file
ONS
IsothiocyanateKetone

Properties

Molecular formula
C9H7NOS
Molar mass
177.22 g/mol
Exact mass
177.0248 Da
logP
2.62Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
3125-71-1
SMILES
CC(=O)C1=CC(=CC=C1)N=C=S
InChIKey
RGANVWCPAAIVNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3-Acetylphenyl isothiocyanate

Work with 3-Acetylphenylisothiocyanate

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

3-Acetylphenyl isocyanate23138-64-971 % similar 3-Isothiocyanatobenzoic acid2131-63-763 % similar Methyl 3-isothiocyanatobenzoate3125-66-463 % similar N-(3-Acetylphenyl)acetamide7463-31-256 % similar 1,3-Diacetylbenzene6781-42-656 % similar 3-Methylphenyl isothiocyanate621-30-751 % similar 3-Bromoacetophenone2142-63-449 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar

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

Same formula

2-Acetylbenzothiazole1629-78-3 1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-9 2-Hydroxy-4-phenylthiazole3884-31-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook