2-(trifluoromethyl)quinazoline-4-thiol

• ChemBase ID: 247414
• Molecular Formular: C9H5F3N2S
• Molecular Mass: 230.2096096
• Monoisotopic Mass: 230.01255383
• SMILES: c1(nc(c2c(n1)cccc2)S)C(F)(F)F
• Canonical SMILES: Sc1nc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
• InChIKey: HEZGELKZXNHIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655426
• PubChem SID: 164303324
• PubChem CID: 2560383

CALCULATED PROPERTIES

• Acid pKa: 6.875659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6943398
• LogD (pH = 7.4): 3.1225445
• Log P: 3.7116005
• Molar Refractivity: 52.7584 cm^3
• Polarizability: 20.165195 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%