ethyl {[2-(diethylamino)ethyl]sulfanyl}(ethyl)phosphinate

• ChemBase ID: 130130
• Molecular Formular: C10H24NO2PS
• Molecular Mass: 253.341821
• Monoisotopic Mass: 253.12653664
• SMILES: O=P(OCC)(SCCN(CC)CC)CC
• Canonical SMILES: CCOP(=O)(SCCN(CC)CC)CC
• InChI: InChI=1S/C10H24NO2PS/c1-5-11(6-2)9-10-15-14(12,8-4)13-7-3/h5-10H2,1-4H3
• InChIKey: QXRUNSUMQBTCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[2-(diethylamino)ethyl]sulfanyl}(ethyl)phosphinate
• IUPAC Traditional name: VE (nerve agent)
• Synonyms: VE (nerve agent)

Database IDs

• PubChem SID: 162224414
• PubChem CID: 65568
• Chemspider ID: 59011
• Wikipedia Title: VE_(nerve_agent)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0175943
• LogD (pH = 7.4): -0.9956462
• Log P: 1.5675356
• Molar Refractivity: 69.8892 cm^3
• Polarizability: 27.762777 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true