1-(2,5-dichlorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 101873
• Molecular Formular: C9H6Cl2N2S
• Molecular Mass: 245.12834
• Monoisotopic Mass: 243.96287456
• SMILES: n1(c(ncc1)S)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1ccnc1S)Cl
• InChI: InChI=1S/C9H6Cl2N2S/c10-6-1-2-7(11)8(5-6)13-4-3-12-9(13)14/h1-5H,(H,12,14)
• InChIKey: YIMFQIREWAFXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)imidazole-2-thiol
• Synonyms: 1-(2,5-dichlorophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 281211-22-1
• MDL Number: MFCD00124088
• PubChem SID: 162089180
• PubChem CID: 2725169

CALCULATED PROPERTIES

• Acid pKa: 7.103167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1542077
• LogD (pH = 7.4): 2.837515
• Log P: 3.2927
• Molar Refractivity: 71.0991 cm^3
• Polarizability: 24.231602 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%