4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 82271
• Molecular Formular: C20H19Cl3N3O3PS2
• Molecular Mass: 550.845921
• Monoisotopic Mass: 548.96710315
• SMILES: n1c(nc(nc1c1ccc(cc1)Cl)SCc1c(cccc1Cl)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2c(Cl)cccc2Cl)nc(n1)c1ccc(cc1)Cl)OCC
• InChI: InChI=1S/C20H19Cl3N3O3PS2/c1-3-27-30(31,28-4-2)29-19-24-18(13-8-10-14(21)11-9-13)25-20(26-19)32-12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3
• InChIKey: CJVZNAZBRWMGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-{4-(4-chlorophenyl)-6-[(2,6-dichlorobenzyl)thio]-1,3,5-triazin-2-yl} O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD01570472
• PubChem SID: 162069390
• PubChem CID: 2778307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.992091
• LogD (pH = 7.4): 8.992092
• Log P: 8.992092
• Molar Refractivity: 148.9663 cm^3
• Polarizability: 54.23845 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false