Molecule ID: 178033

IUPAC Name: N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine

Description: The molecule is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.

SMILES: CCN(CC)CCSP(C)(=O)OCC(C)C

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

InChI: InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

Molecular Properties:
- Polar Surface Area: 54.8 Ų
- LogP: 2.0