1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230971
• Molecular Formular: C15H11F3N2S
• Molecular Mass: 308.3214496
• Monoisotopic Mass: 308.05950402
• SMILES: c1(n(c2c(n1)cc(C(F)(F)F)cc2)Cc1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1Cc1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2S/c16-15(17,18)11-6-7-13-12(8-11)19-14(21)20(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)
• InChIKey: BRNBRHWUBRSRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-benzyl-5-(trifluoromethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-Benzyl-5-trifluoromethyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03964636
• PubChem SID: 164286881
• PubChem CID: 3764109

CALCULATED PROPERTIES

• Acid pKa: 7.5055475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8453164
• LogD (pH = 7.4): 4.623853
• Log P: 4.862959
• Molar Refractivity: 77.9346 cm^3
• Polarizability: 29.998217 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.113

Product Information

• Purity: 95%