Molecule ID: 242946

IUPAC Name: 4-isothiocyanatobenzoic acid

Description: The molecule is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.

SMILES: O=C(O)c1ccc(N=C=S)cc1

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)

Molecular Properties:
- Polar Surface Area: 81.8 Ų
- LogP: 3.5