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

• ChemBase ID: 25874
• Molecular Formular: C17H13F3N2O2S
• Molecular Mass: 366.3575296
• Monoisotopic Mass: 366.06498333
• SMILES: c1(c(c(cc(n1)C(F)(F)F)C)C#N)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CSc1nc(cc(c1C#N)C)C(F)(F)F)C=O
• InChI: InChI=1S/C17H13F3N2O2S/c1-10-5-15(17(18,19)20)22-16(13(10)7-21)25-9-12-6-11(8-23)3-4-14(12)24-2/h3-6,8H,9H2,1-2H3
• InChIKey: RVACASJHLNOAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-[(5-Formyl-2-methoxybenzyl)thio]-4-methyl-6-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD02253741
• PubChem SID: 160989181
• PubChem CID: 1017952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7869906
• LogD (pH = 7.4): 4.7869906
• Log P: 4.7869906
• Molar Refractivity: 91.047 cm^3
• Polarizability: 33.0551 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