Molecule ID: 18766914

IUPAC Name: 5-(isothiocyanatomethyl)-1,2,3-trimethoxybenzene

Description: The molecule is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes.

SMILES: COc1cc(CN=C=S)cc(OC)c1OC

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

InChI: InChI=1S/C11H13NO3S/c1-13-9-4-8(6-12-7-16)5-10(14-2)11(9)15-3/h4-5H,6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 72.1 Ų
- LogP: 2.8