2-(3,5-dichlorophenyl)-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 86440
• Molecular Formular: C15H17Cl2N2O3PS
• Molecular Mass: 407.251841
• Monoisotopic Mass: 406.0074554
• SMILES: n1c(cc(nc1c1cc(cc(c1)Cl)Cl)C)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)c1cc(Cl)cc(c1)Cl)OCC
• InChI: InChI=1S/C15H17Cl2N2O3PS/c1-4-20-23(24,21-5-2)22-14-6-10(3)18-15(19-14)11-7-12(16)9-13(17)8-11/h6-9H,4-5H2,1-3H3
• InChIKey: GNEQOPFOJPAALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)-6-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[2-(3,5-dichlorophenyl)-6-methylpyrimidin-4-yl] O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD00109971
• PubChem SID: 162073556
• PubChem CID: 2798911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9729238
• LogD (pH = 7.4): 5.97808
• Log P: 5.9781456
• Molar Refractivity: 111.9545 cm^3
• Polarizability: 40.475563 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false