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

• ChemBase ID: 250130
• Molecular Formular: C12H13F3N2S
• Molecular Mass: 274.3052296
• Monoisotopic Mass: 274.07515409
• SMILES: c1(nc2c(n1CCCC)ccc(C(F)(F)F)c2)S
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2S/c1-2-3-6-17-10-5-4-8(12(13,14)15)7-9(10)16-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,16,18)
• InChIKey: NQUSORDPVAMVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-butyl-5-(trifluoromethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-butyl-5-(trifluoromethyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD07339355
• PubChem SID: 164306040
• PubChem CID: 7063818

CALCULATED PROPERTIES

• Acid pKa: 7.4726267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4432726
• LogD (pH = 7.4): 4.2094483
• Log P: 4.4623847
• Molar Refractivity: 67.1956 cm^3
• Polarizability: 25.974821 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 4.932

Product Information

• Purity: 95%