diethyl {[2-(diethylamino)ethyl]sulfanyl}phosphonate

• ChemBase ID: 130140
• Molecular Formular: C10H24NO3PS
• Molecular Mass: 269.341221
• Monoisotopic Mass: 269.12145126
• SMILES: O=P(OCC)(OCC)SCCN(CC)CC
• Canonical SMILES: CCOP(=O)(OCC)SCCN(CC)CC
• InChI: InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3
• InChIKey: PJISLFCKHOHLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(diethylamino)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: amiton
• Synonyms: VG (nerve agent)

Database IDs

• CAS Number: 78-53-5
• PubChem SID: 162224424
• PubChem CID: 6542
• Chemspider ID: 6294
• Wikipedia Title: VG_(nerve_agent)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6281992
• LogD (pH = 7.4): -0.6706025
• Log P: 1.8258973
• Molar Refractivity: 71.7216 cm^3
• Polarizability: 28.485598 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C @ 0.2 mmHg
• Vapor Pressure: 0.01 mmHg @ 80 °C

Safety Information

• NFPA704:
  

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