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

• ChemBase ID: 130174
• Molecular Formular: C11H26NO2PS
• Molecular Mass: 267.368401
• Monoisotopic Mass: 267.14218671
• SMILES: CCN(CC)CCSP(=O)(C)OCC(C)C
• Canonical SMILES: CCN(CCSP(=O)(OCC(C)C)C)CC
• 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
• InChIKey: MNLAVFKVRUQAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159939-87-4
• PubChem SID: 162224458
• PubChem CID: 178033
• Wikipedia Title: VR_(nerve_agent)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.519866
• LogD (pH = 7.4): -0.49889833
• Log P: 2.0654144
• Molar Refractivity: 74.0124 cm^3
• Polarizability: 29.601849 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true