1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 116652
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: n1(c(ncc1)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nccn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-5-4-14-9(15)16/h1-6H,(H,14,16)
• InChIKey: FQMZFHKIYYCCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]imidazole-2-thiol
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10694180
• PubChem SID: 162101981
• PubChem CID: 2777651

CALCULATED PROPERTIES

• Acid pKa: 7.215694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.000488
• LogD (pH = 7.4): 2.751116
• Log P: 3.1395
• Molar Refractivity: 67.4632 cm^3
• Polarizability: 21.53463 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.51376

Product Information

• Purity: 95+%