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

• ChemBase ID: 244637
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c1(n(c2c(n1)cc(cc2)Cl)CC(C)C)S
• Canonical SMILES: CC(Cn1c(S)nc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C11H13ClN2S/c1-7(2)6-14-10-4-3-8(12)5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15)
• InChIKey: QSEPLPNAUQAMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(2-methylpropyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-chloro-1-(2-methylpropyl)-1,3-benzodiazole-2-thiol
• Synonyms: 5-chloro-1-isobutyl-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD06382015
• PubChem SID: 164300547
• PubChem CID: 4961793

CALCULATED PROPERTIES

• Acid pKa: 7.8047247
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0924807
• LogD (pH = 7.4): 3.970942
• Log P: 4.108985
• Molar Refractivity: 65.8973 cm^3
• Polarizability: 26.862326 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.604

Product Information

• Purity: 95%