3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 96081
• Molecular Formular: C15H14F3N2O3PS2
• Molecular Mass: 422.3822306
• Monoisotopic Mass: 422.01355561
• SMILES: P(=S)(Oc1nc(cc(c1C#N)C(F)(F)F)c1cccs1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(cc(c1C#N)C(F)(F)F)c1cccs1)OCC
• InChI: InChI=1S/C15H14F3N2O3PS2/c1-3-21-24(25,22-4-2)23-14-10(9-19)11(15(16,17)18)8-12(20-14)13-6-5-7-26-13/h5-8H,3-4H2,1-2H3
• InChIKey: CIQVYLYSFSKGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 2-[(diethoxyphosphorothioyl)oxy]-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00124994
• PubChem SID: 162082730
• PubChem CID: 623106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.296176
• LogD (pH = 7.4): 5.296176
• Log P: 5.296176
• Molar Refractivity: 96.8705 cm^3
• Polarizability: 38.131294 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false