6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 101893
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: n1c([nH]c2c1cc(C(F)(F)F)cc2)S
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
• InChIKey: HHZOBJBWXJSCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol; 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-(trifluoromethyl)-3H-1,3-benzodiazole-2-thiol; 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol; 5-(trifluoromethyl)-1H-benzo[d]imidazole-2-thiol

Database IDs

• CAS Number: 86604-73-1
• MDL Number: MFCD01566857; MFCD00022810
• PubChem SID: 162088754
• PubChem CID: 2727934

CALCULATED PROPERTIES

• Acid pKa: 7.0941315
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8744638
• LogD (pH = 7.4): 2.4653428
• Log P: 2.9148097
• Molar Refractivity: 48.4253 cm^3
• Polarizability: 18.77475 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%; 97%