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

• ChemBase ID: 234444
• Molecular Formular: C8H13N3OS
• Molecular Mass: 199.27332
• Monoisotopic Mass: 199.07793305
• SMILES: o1c(nnc1S)CN1CCCCC1
• Canonical SMILES: Sc1nnc(o1)CN1CCCCC1
• InChI: InChI=1S/C8H13N3OS/c13-8-10-9-7(12-8)6-11-4-2-1-3-5-11/h1-6H2,(H,10,13)
• InChIKey: VEPPTWZIXHOYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357854
• PubChem SID: 164290354
• PubChem CID: 2512565

CALCULATED PROPERTIES

• Acid pKa: 7.1464615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5807488
• LogD (pH = 7.4): 0.030221706
• Log P: 0.16547176
• Molar Refractivity: 54.4784 cm^3
• Polarizability: 20.38835 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%