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

• ChemBase ID: 116391
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: o1c(nnc1Cc1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C10H11N3OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: IUCXFRFWZVYRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177316-64-1
• MDL Number: MFCD16631723
• PubChem SID: 162100988
• PubChem CID: 45496454

CALCULATED PROPERTIES

• Acid pKa: 12.762617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.395631
• LogD (pH = 7.4): 1.3956295
• Log P: 1.3956313
• Molar Refractivity: 63.0788 cm^3
• Polarizability: 22.822302 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.904

Product Information

• Purity: 95+%