2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5,6-dimethylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 96298
• Molecular Formular: C17H21ClFN2O3PS2
• Molecular Mass: 450.9154042
• Monoisotopic Mass: 450.04037707
• SMILES: n1c(c(c(nc1SCc1c(cccc1Cl)F)C)C)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2c(F)cccc2Cl)nc(c1C)C)OCC
• InChI: InChI=1S/C17H21ClFN2O3PS2/c1-5-22-25(26,23-6-2)24-16-11(3)12(4)20-17(21-16)27-10-13-14(18)8-7-9-15(13)19/h7-9H,5-6,10H2,1-4H3
• InChIKey: CLBIADIRDRSPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125405
• PubChem SID: 162082947
• PubChem CID: 2781275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3608847
• LogD (pH = 7.4): 6.365349
• Log P: 6.365406
• Molar Refractivity: 114.3629 cm^3
• Polarizability: 44.29997 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false