1-(3-fluorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 247145
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: n1(c(ncc1)S)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C9H7FN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: BMCFCDCBHCVAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-fluorophenyl)imidazole-2-thiol
• Synonyms: 1-(3-fluorophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 17452-26-5
• MDL Number: MFCD00060479
• PubChem SID: 164303055
• PubChem CID: 2737474

CALCULATED PROPERTIES

• Acid pKa: 7.5417447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2616196
• LogD (pH = 7.4): 2.1664448
• Log P: 2.3962
• Molar Refractivity: 61.7059 cm^3
• Polarizability: 20.128767 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%