1-(4-bromophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 244339
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1(c(ncc1)S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1ccnc1S
• InChI: InChI=1S/C9H7BrN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: ZKPXIPSWVWPFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-bromophenyl)imidazole-2-thiol
• Synonyms: 1-(4-bromophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 17452-23-2
• MDL Number: MFCD00060482
• PubChem SID: 164300249
• PubChem CID: 2735605

CALCULATED PROPERTIES

• Acid pKa: 7.492518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9132767
• LogD (pH = 7.4): 2.7983444
• Log P: 3.0485
• Molar Refractivity: 69.1123 cm^3
• Polarizability: 23.201172 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%