1-(3-methylbutyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 113460
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)S
• Canonical SMILES: CC(CCn1c(S)nc2c1cccc2)C
• InChI: InChI=1S/C12H16N2S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
• InChIKey: VMUBBILWOSMHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(3-methylbutyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-(3-Methyl-butyl)-1H-benzoimidazole-2-thiol; 1-(3-Methylbutyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD03672638
• PubChem SID: 162098910
• PubChem CID: 950656

CALCULATED PROPERTIES

• Acid pKa: 8.448553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8474693
• LogD (pH = 7.4): 3.8355038
• Log P: 3.8715553
• Molar Refractivity: 65.7705 cm^3
• Polarizability: 26.89168 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.289
• Hydrophobicity(logP): 4.399

Product Information

• Purity: 95%; 95+%