5-(piperidin-4-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 269256
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: o1c(nnc1S)C1CCNCC1
• Canonical SMILES: Sc1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C7H11N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h5,8H,1-4H2,(H,10,12)
• InChIKey: VALHDAVLBCMZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-4-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(piperidin-4-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(piperidin-4-yl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD16817533
• PubChem SID: 164325166
• PubChem CID: 24950204

CALCULATED PROPERTIES

• Acid pKa: 6.85658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8674395
• LogD (pH = 7.4): -0.6185025
• Log P: -0.54335773
• Molar Refractivity: 49.339 cm^3
• Polarizability: 18.482906 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.367

Product Information

• Purity: 95%