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

• ChemBase ID: 234580
• Molecular Formular: C11H11F3N2S
• Molecular Mass: 260.2786496
• Monoisotopic Mass: 260.05950402
• SMILES: c1(n(c2c(n1)ccc(C(F)(F)F)c2)CCC)S
• Canonical SMILES: CCCn1c(S)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2S/c1-2-5-16-9-6-7(11(12,13)14)3-4-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)
• InChIKey: WQJPVWAGTNRUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-6-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-propyl-6-(trifluoromethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD05273644
• PubChem SID: 164290490
• PubChem CID: 3801756

CALCULATED PROPERTIES

• Acid pKa: 7.3896523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9914985
• LogD (pH = 7.4): 3.7275317
• Log P: 4.017816
• Molar Refractivity: 62.5946 cm^3
• Polarizability: 24.151417 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%