5,7-bis(trifluoromethyl)quinoline-4-thiol

• ChemBase ID: 93726
• Molecular Formular: C11H5F6NS
• Molecular Mass: 297.2195192
• Monoisotopic Mass: 297.00468949
• SMILES: n1ccc(c2c(cc(cc12)C(F)(F)F)C(F)(F)F)S
• Canonical SMILES: Sc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NS/c12-10(13,14)5-3-6(11(15,16)17)9-7(4-5)18-2-1-8(9)19/h1-4H,(H,18,19)
• InChIKey: JUZFQQKELJLGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)quinoline-4-thiol
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)quinoline-4-thiol
• Synonyms: 5,7-Bis(trifluoromethyl)-4-mercaptoquinoline; 5,7-Bis(trifluoromethyl)quinoline-4-thiol

Database IDs

• PubChem SID: 162104899
• PubChem CID: 45933603

CALCULATED PROPERTIES

• Acid pKa: 4.756912
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2443695
• LogD (pH = 7.4): 2.578029
• Log P: 3.9798045
• Molar Refractivity: 59.9365 cm^3
• Polarizability: 22.387964 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic