diethyl {[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 84322
• Molecular Formular: C10H14Cl2NO2PS2
• Molecular Mass: 346.233421
• Monoisotopic Mass: 344.95806268
• SMILES: P(=S)(SCc1cc(nc(c1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OCC)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C10H14Cl2NO2PS2/c1-3-14-16(17,15-4-2)18-7-8-5-9(11)13-10(12)6-8/h5-6H,3-4,7H2,1-2H3
• InChIKey: QXJGVKOQINWNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl [(2,6-dichloropyridin-4-yl)methyl]sulfanyl(sulfanylidene)phosphonite
• Synonyms: S-[(2,6-dichloropyridin-4-yl)methyl] O,O-diethyl phosphodithioate

Database IDs

• MDL Number: MFCD00125080
• PubChem SID: 162071438
• PubChem CID: 2781885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.367452
• LogD (pH = 7.4): 4.367452
• Log P: 4.367452
• Molar Refractivity: 86.2737 cm^3
• Polarizability: 33.730038 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true