2-(trifluoromethyl)pyrimidine-4-thiol

• ChemBase ID: 114887
• Molecular Formular: C5H3F3N2S
• Molecular Mass: 180.1509296
• Monoisotopic Mass: 179.99690377
• SMILES: n1c(C(F)(F)F)nccc1S
• Canonical SMILES: FC(c1nccc(n1)S)(F)F
• InChI: InChI=1S/C5H3F3N2S/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
• InChIKey: WTJYENIYCBTUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-4-thiol
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-4-thiol
• Synonyms: 2-Trifluoromethyl-pyrimidine-4-thiol

Database IDs

• CAS Number: 672-43-5
• MDL Number: MFCD08436601
• PubChem SID: 162100092
• PubChem CID: 3967003

CALCULATED PROPERTIES

• Acid pKa: 6.2396345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2537637
• LogD (pH = 7.4): 1.3147519
• Log P: 2.3236177
• Molar Refractivity: 36.6802 cm^3
• Polarizability: 12.987489 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.39276

Product Information

• Purity: 95+%