1-pentyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 113459
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: c1(nc2c(n1CCCCC)cccc2)S
• Canonical SMILES: CCCCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C12H16N2S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,15)
• InChIKey: RCMNTIVCOFKVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-pentyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Pentyl-1H-benzimidazole-2-thiol; 1-Pentyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03965253
• PubChem SID: 162098712
• PubChem CID: 3435578

CALCULATED PROPERTIES

• Acid pKa: 8.448564
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0050154
• LogD (pH = 7.4): 3.993054
• Log P: 4.0291047
• Molar Refractivity: 65.8229 cm^3
• Polarizability: 26.89168 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.373
• Hydrophobicity(logP): 4.53

Product Information

• Purity: 95%; 95+%