Molecule ID: 14206109

IUPAC Name: 3-(isothiocyanatomethyl)-4-methoxy-1H-indole

Description: The molecule is a member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate, a member of indoles and an aromatic ether.

SMILES: COc1cccc2[nH]cc(CN=C=S)c12

SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][Branch1][C][N][=C][=S][C][Ring1][=N][=Ring1][=Branch2]

InChI: InChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3

Molecular Properties:
- Polar Surface Area: 69.5 Ų
- LogP: 3.4