({[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine

• ChemBase ID: 84361
• Molecular Formular: C11H17Cl2N2O2PS
• Molecular Mass: 343.209641
• Monoisotopic Mass: 342.01254078
• SMILES: P(=O)(NC(C)C)(SCc1cc(nc(c1)Cl)Cl)OCC
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H17Cl2N2O2PS/c1-4-17-18(16,15-8(2)3)19-7-9-5-10(12)14-11(13)6-9/h5-6,8H,4,7H2,1-3H3,(H,15,16)
• InChIKey: PELVPTDHIZASFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine
• IUPAC Traditional name: {[(2,6-dichloropyridin-4-yl)methyl]sulfanyl(ethoxy)phosphoryl}(isopropyl)amine
• Synonyms: S-(2,6-Dichloropyrid-4-yl)-O-ethyl(isopropylamino)thiophosphonate

Database IDs

• MDL Number: MFCD00125102
• PubChem SID: 162071477
• PubChem CID: 2781957

CALCULATED PROPERTIES

• Acid pKa: 12.9792595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.164997
• LogD (pH = 7.4): 3.1649961
• Log P: 3.164997
• Molar Refractivity: 84.6514 cm^3
• Polarizability: 32.676563 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true