5-[(2,6-dichlorophenyl)methyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85347
• Molecular Formular: C23H23Cl4N2O3PS2
• Molecular Mass: 612.356081
• Monoisotopic Mass: 609.96418196
• SMILES: n1c(c(c(nc1SCc1c(cccc1Cl)Cl)C)Cc1c(cccc1Cl)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2c(Cl)cccc2Cl)nc(c1Cc1c(Cl)cccc1Cl)C)OCC
• InChI: InChI=1S/C23H23Cl4N2O3PS2/c1-4-30-33(34,31-5-2)32-22-15(12-16-18(24)8-6-9-19(16)25)14(3)28-23(29-22)35-13-17-20(26)10-7-11-21(17)27/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: YENLVBGLHPUGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,6-dichlorophenyl)methyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 5-[(2,6-dichlorophenyl)methyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-{5-(2,6-dichlorobenzyl)-2-[(2,6-dichlorobenzyl)thio]-6-methylpyrimidin-4-yl} O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD00125401
• PubChem SID: 162072463
• PubChem CID: 2795300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.610027
• LogD (pH = 7.4): 9.613171
• Log P: 9.613211
• Molar Refractivity: 153.2569 cm^3
• Polarizability: 59.85278 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false