Molecule ID: 39793

IUPAC Name: N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine

Description: The molecule is a organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic thiophosphate and a tertiary amino compound.

SMILES: CCOP(C)(=O)SCCN(C(C)C)C(C)C

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

InChI: InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3

Molecular Properties:
- Polar Surface Area: 54.8 Ų
- LogP: 2.1