1-[(4-fluorophenyl)methyl]-1H-imidazole-2-thiol

• ChemBase ID: 115486
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1(n(ccn1)Cc1ccc(F)cc1)S
• Canonical SMILES: Fc1ccc(cc1)Cn1ccnc1S
• InChI: InChI=1S/C10H9FN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
• InChIKey: AWRNKBMEDXPMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]imidazole-2-thiol
• Synonyms: 1-(4-fluorobenzyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11201086
• PubChem SID: 162101418
• PubChem CID: 14576743

CALCULATED PROPERTIES

• Acid pKa: 7.541259
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5019903
• LogD (pH = 7.4): 2.493633
• Log P: 2.7230842
• Molar Refractivity: 56.2216 cm^3
• Polarizability: 21.220299 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.829

Product Information

• Purity: 95+%