6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methylpyridine-3-carbonitrile

• ChemBase ID: 25873
• Molecular Formular: C17H14F2N2O2S
• Molecular Mass: 348.3670664
• Monoisotopic Mass: 348.07440514
• SMILES: c1(c(c(cc(n1)C(F)F)C)C#N)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CSc1nc(cc(c1C#N)C)C(F)F)C=O
• InChI: InChI=1S/C17H14F2N2O2S/c1-10-5-14(16(18)19)21-17(13(10)7-20)24-9-12-6-11(8-22)3-4-15(12)23-2/h3-6,8,16H,9H2,1-2H3
• InChIKey: MWGXHVQZRIDREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(difluoromethyl)-2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methylpyridine-3-carbonitrile
• Synonyms: 6-(difluoromethyl)-2-((5-formyl-2-methoxybenzyl)thio)-4-methylnicotinonitrile; 6-(Difluoromethyl)-2-[(5-formyl-2-methoxybenzyl)-thio]-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD02253740
• PubChem SID: 160989180
• PubChem CID: 841554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.069336
• LogD (pH = 7.4): 4.069336
• Log P: 4.069336
• Molar Refractivity: 90.1756 cm^3
• Polarizability: 33.24277 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false