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

• ChemBase ID: 116265
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: o1c(nnc1CCSc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)CCSc1ccccc1
• InChI: InChI=1S/C10H11N3OS/c11-10-13-12-9(14-10)6-7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: YQRSNFWUSGHUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986743
• PubChem SID: 162100899
• PubChem CID: 33678294

CALCULATED PROPERTIES

• Acid pKa: 12.880613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3691006
• LogD (pH = 7.4): 1.3690997
• Log P: 1.369101
• Molar Refractivity: 62.6044 cm^3
• Polarizability: 22.82853 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.73

Product Information

• Purity: 95+%