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

• ChemBase ID: 239166
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(n(c2c(n1)cccc2)C1CCCCC1)S
• Canonical SMILES: Sc1nc2c(n1C1CCCCC1)cccc2
• InChI: InChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,16)
• InChIKey: DTPHNYFVOAAXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-cyclohexyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-cyclohexyl-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD01128207
• PubChem SID: 164295076
• PubChem CID: 773465

CALCULATED PROPERTIES

• Acid pKa: 8.374119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0370708
• LogD (pH = 7.4): 4.0175304
• Log P: 4.059908
• Molar Refractivity: 68.3625 cm^3
• Polarizability: 27.995796 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%