2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine-4-thiol

• ChemBase ID: 100582
• Molecular Formular: C10H6F3N3S
• Molecular Mass: 257.2349496
• Monoisotopic Mass: 257.02345287
• SMILES: n1c(nc(cc1C(F)(F)F)S)c1cnccc1
• Canonical SMILES: Sc1nc(nc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C10H6F3N3S/c11-10(12,13)7-4-8(17)16-9(15-7)6-2-1-3-14-5-6/h1-5H,(H,15,16,17)
• InChIKey: UZLMMZHJVCTAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine-4-thiol
• IUPAC Traditional name: 2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine-4-thiol
• Synonyms: 4-Mercapto-2-(pyrid-3-yl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00269052
• PubChem SID: 162086602
• PubChem CID: 2775245

CALCULATED PROPERTIES

• Acid pKa: 6.79483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1048439
• LogD (pH = 7.4): 2.4902797
• Log P: 3.1339178
• Molar Refractivity: 69.9015 cm^3
• Polarizability: 22.096989 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant