5-cyclohexyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 237840
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: o1c(nnc1S)C1CCCCC1
• Canonical SMILES: Sc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C8H12N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,12)
• InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-cyclohexyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-cyclohexyl-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655106
• PubChem SID: 164293750
• PubChem CID: 3803233

CALCULATED PROPERTIES

• Acid pKa: 7.0131683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9560856
• LogD (pH = 7.4): 1.4705013
• Log P: 1.9687097
• Molar Refractivity: 50.1096 cm^3
• Polarizability: 18.784689 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%