Molecule ID: 36867

IUPAC Name: S-[(2-chlorophenyl)methyl] N,N-diethylcarbamothioate

Description: The molecule is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of monochlorobenzenes and a monothiocarbamic ester.

SMILES: CCN(CC)C(=O)SCc1ccccc1Cl

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

InChI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

Molecular Properties:
- Polar Surface Area: 45.6 Ų
- LogP: 3.4