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

• ChemBase ID: 82269
• Molecular Formular: C20H20Cl2N3O3PS2
• Molecular Mass: 516.400861
• Monoisotopic Mass: 515.00607551
• SMILES: n1c(nc(nc1c1ccc(cc1)Cl)SCc1c(cccc1)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2ccccc2Cl)nc(n1)c1ccc(cc1)Cl)OCC
• InChI: InChI=1S/C20H20Cl2N3O3PS2/c1-3-26-29(30,27-4-2)28-19-23-18(14-9-11-16(21)12-10-14)24-20(25-19)31-13-15-7-5-6-8-17(15)22/h5-12H,3-4,13H2,1-2H3
• InChIKey: RUTIFBKECURHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570471
• PubChem SID: 162069388
• PubChem CID: 2778305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.427902
• LogD (pH = 7.4): 8.427904
• Log P: 8.427904
• Molar Refractivity: 144.1615 cm^3
• Polarizability: 52.327816 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false