5-[(phenylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116264
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: o1c(nnc1CSc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)CSc1ccccc1
• InChI: InChI=1S/C9H9N3OS/c10-9-12-11-8(13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: CSJYKQZLRZIJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(phenylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(phenylthio)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986742
• PubChem SID: 162101661
• PubChem CID: 33678291

CALCULATED PROPERTIES

• Acid pKa: 11.576681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.924532
• LogD (pH = 7.4): 0.92450523
• Log P: 0.9245324
• Molar Refractivity: 58.0034 cm^3
• Polarizability: 21.067768 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.64

Product Information

• Purity: 95+%