3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 86478
• Molecular Formular: C13H13N2O3PS3
• Molecular Mass: 372.422681
• Monoisotopic Mass: 371.98259192
• SMILES: P(=S)(Oc1nc(cc(c1C#N)SC)c1cccs1)(OC)OC
• Canonical SMILES: CSc1cc(nc(c1C#N)OP(=S)(OC)OC)c1cccs1
• InChI: InChI=1S/C13H13N2O3PS3/c1-16-19(20,17-2)18-13-9(8-14)12(21-3)7-10(15-13)11-5-4-6-22-11/h4-7H,1-3H3
• InChIKey: MZGDBTJYNPJYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: 2-[(dimethoxyphosphorothioyl)oxy]-4-(methylthio)-6-(2-thienyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00105108
• PubChem SID: 162073594
• PubChem CID: 2799019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3329287
• LogD (pH = 7.4): 4.3329287
• Log P: 4.3329287
• Molar Refractivity: 94.1585 cm^3
• Polarizability: 38.213352 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true