2-[(2-methylpropyl)sulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 113286
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c([nH]1)cccc2)SCC(C)C
• Canonical SMILES: CC(CSc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H14N2S/c1-8(2)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: BIXYBNXEZARYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)sulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(2-methylpropyl)sulfanyl]-1H-1,3-benzodiazole
• Synonyms: 2-(Isobutylthio)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00464037
• PubChem SID: 162098797
• PubChem CID: 740946

CALCULATED PROPERTIES

• Acid pKa: 10.4769
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.689421
• LogD (pH = 7.4): 3.7118785
• Log P: 3.7124963
• Molar Refractivity: 60.9941 cm^3
• Polarizability: 25.132431 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.56

Product Information

• Purity: 95+%