2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol

• ChemBase ID: 93719
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1ccc(c2cc(ccc12)C(F)(F)F)NCCS
• Canonical SMILES: SCCNc1ccnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c13-12(14,15)8-1-2-10-9(7-8)11(3-4-16-10)17-5-6-18/h1-4,7,18H,5-6H2,(H,16,17)
• InChIKey: UPMYNDOHXUCSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol
• IUPAC Traditional name: 2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethanethiol
• Synonyms: 4-[(2-Mercaptoethyl)amino]-6-(trifluoromethyl)quinoline; 2-{[6-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

Database IDs

• PubChem SID: 162104896
• PubChem CID: 45933597

CALCULATED PROPERTIES

• Acid pKa: 10.076387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5702817
• LogD (pH = 7.4): 2.2321026
• Log P: 2.886887
• Molar Refractivity: 68.6217 cm^3
• Polarizability: 25.782768 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic