5-chloro-1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 79325
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: n1c(S)n(c2c1cc(cc2)Cl)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n2C(C)C)S
• InChI: InChI=1S/C10H11ClN2S/c1-6(2)13-9-4-3-7(11)5-8(9)12-10(13)14/h3-6H,1-2H3,(H,12,14)
• InChIKey: ZEUJUWLYXXACIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-chloro-1-isopropyl-1,3-benzodiazole-2-thiol
• Synonyms: 5-Chloro-1-isopropyl-2-mercaptobenzimidazole; 5-chloro-1-isopropyl-1H-benzo[d]imidazole-2-thiol

Database IDs

• CAS Number: 175276-96-7
• MDL Number: MFCD00084957
• PubChem SID: 162044088
• PubChem CID: 2735746

CALCULATED PROPERTIES

• Acid pKa: 7.722143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.621776
• LogD (pH = 7.4): 3.476378
• Log P: 3.6380649
• Molar Refractivity: 61.3205 cm^3
• Polarizability: 25.018246 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%