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

• ChemBase ID: 127203
• Molecular Formular: C12H26NO2PS
• Molecular Mass: 279.379101
• Monoisotopic Mass: 279.14218671
• SMILES: CCN(CC)CCSP(=O)(C)OC1CCCC1
• Canonical SMILES: CCN(CCSP(=O)(OC1CCCC1)C)CC
• InChI: InChI=1S/C12H26NO2PS/c1-4-13(5-2)10-11-17-16(3,14)15-12-8-6-7-9-12/h12H,4-11H2,1-3H3
• InChIKey: PMVOUPZOZITGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl {[2-(diethylamino)ethyl]sulfanyl}(methyl)phosphinate
• IUPAC Traditional name: cyclopentyl [2-(diethylamino)ethyl]sulfanyl(methyl)phosphinate
• Synonyms: EA-3148

Database IDs

• CAS Number: 93240-66-5
• PubChem SID: 162221525
• PubChem CID: 559673
• Wikipedia Title: EA-3148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4674652
• LogD (pH = 7.4): -0.44628733
• Log P: 2.117783
• Molar Refractivity: 76.6814 cm^3
• Polarizability: 30.716122 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111.11 °C
• Density: 1.05 g/mL

Safety Information

• Main Hazard: Highly Toxic
• NFPA704:
  

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