5,7-dichloro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 233993
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: n1c2c([nH]c1S)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc([nH]2)S
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)
• InChIKey: HNKJSTHUMPQTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 4,6-dichloro-3H-1,3-benzodiazole-2-thiol
• Synonyms: 5,7-dichloro-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD06336096
• PubChem SID: 164289903
• PubChem CID: 2118107

CALCULATED PROPERTIES

• Acid pKa: 6.958812
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2139225
• LogD (pH = 7.4): 2.7120574
• Log P: 3.2450504
• Molar Refractivity: 52.0612 cm^3
• Polarizability: 21.478722 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 376 - 378°C
• Hydrophobicity(logP): 3.936

Product Information

• Purity: 95%