5-(4-methoxyphenyl)-6-methyl-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 286401
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(c(nc(c(c1)c1ccc(cc1)OC)C)S)C#N
• Canonical SMILES: COc1ccc(cc1)c1cc(C#N)c(nc1C)S
• InChI: InChI=1S/C14H12N2OS/c1-9-13(7-11(8-15)14(18)16-9)10-3-5-12(17-2)6-4-10/h3-7H,1-2H3,(H,16,18)
• InChIKey: HBIHFCFPKOIZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-6-methyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-(4-methoxyphenyl)-6-methyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 5-(4-methoxyphenyl)-6-methyl-2-sulfanylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD19388641
• PubChem SID: 180671932
• PubChem CID: 63896267

CALCULATED PROPERTIES

• Acid pKa: 7.3548317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9144611
• LogD (pH = 7.4): 2.613752
• Log P: 2.9202585
• Molar Refractivity: 74.1369 cm^3
• Polarizability: 29.577642 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%