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

• ChemBase ID: 124998
• Molecular Formular: C9H15N3OS
• Molecular Mass: 213.2999
• Monoisotopic Mass: 213.09358312
• SMILES: o1c(nnc1S)CN1CCCCCC1
• Canonical SMILES: Sc1nnc(o1)CN1CCCCCC1
• InChI: InChI=1S/C9H15N3OS/c14-9-11-10-8(13-9)7-12-5-3-1-2-4-6-12/h1-7H2,(H,11,14)
• InChIKey: IKVLUDJXAAORSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219351
• PubChem CID: 52903113

CALCULATED PROPERTIES

• Acid pKa: 6.8049684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.535863
• LogD (pH = 7.4): 0.46480066
• Log P: 0.4897714
• Molar Refractivity: 59.0794 cm^3
• Polarizability: 22.222313 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true