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

• ChemBase ID: 250804
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: c1(C23CC4CC(C3)CC(C2)C4)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H16N2OS/c16-11-14-13-10(15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,14,16)
• InChIKey: QLRSPGHQEPSBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01834046
• PubChem SID: 164306714
• PubChem CID: 3011975

CALCULATED PROPERTIES

• Acid pKa: 7.165102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.449391
• LogD (pH = 7.4): 2.0512502
• Log P: 2.4583294
• Molar Refractivity: 64.652 cm^3
• Polarizability: 24.684265 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%