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

• ChemBase ID: 230925
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: c1(nc2c(n1CCCCCC)cccc2)S
• Canonical SMILES: CCCCCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C13H18N2S/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)14-13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,16)
• InChIKey: WFWILCAZZKHLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-hexyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Hexyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03964661
• PubChem SID: 164286835
• PubChem CID: 4349882

CALCULATED PROPERTIES

• Acid pKa: 8.481111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.449618
• LogD (pH = 7.4): 4.4400997
• Log P: 4.473674
• Molar Refractivity: 70.4239 cm^3
• Polarizability: 28.73865 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.058

Product Information

• Purity: 95%