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

• ChemBase ID: 234342
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: o1c(nnc1S)CN1CCCC1
• Canonical SMILES: Sc1nnc(o1)CN1CCCC1
• InChI: InChI=1S/C7H11N3OS/c12-7-9-8-6(11-7)5-10-3-1-2-4-10/h1-5H2,(H,9,12)
• InChIKey: GLZYSXWJRVDFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357416
• PubChem SID: 164290252
• PubChem CID: 4830835

CALCULATED PROPERTIES

• Acid pKa: 7.1275268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1184735
• LogD (pH = 7.4): -0.48839045
• Log P: -0.35595858
• Molar Refractivity: 49.8774 cm^3
• Polarizability: 18.55652 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%