Molecule ID: 21008

IUPAC Name: 2,4-diisothiocyanato-1-methylbenzene

Description: The molecule is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten.

SMILES: Cc1ccc(N=C=S)cc1N=C=S

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

InChI: InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

Molecular Properties:
- Polar Surface Area: 88.9 Ų
- LogP: 5.1