5-[3-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118145
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: o1c(nnc1N)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1nnc(o1)N
• InChI: InChI=1S/C9H9N3OS/c1-14-7-4-2-3-6(5-7)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
• InChIKey: UCRUZGIHPNWYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[3-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[3-(methylthio)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986951
• PubChem SID: 162089503
• PubChem CID: 33679838

CALCULATED PROPERTIES

• Acid pKa: 12.901428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4629968
• LogD (pH = 7.4): 1.4629956
• Log P: 1.462997
• Molar Refractivity: 69.0178 cm^3
• Polarizability: 21.735508 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.853

Product Information

• Purity: 95+%