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

• ChemBase ID: 116393
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: o1c(nnc1N)c1ccc(SC(C)C)cc1
• Canonical SMILES: CC(Sc1ccc(cc1)c1nnc(o1)N)C
• InChI: InChI=1S/C11H13N3OS/c1-7(2)16-9-5-3-8(4-6-9)10-13-14-11(12)15-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: LRBSZOHCUQCPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(propan-2-ylsulfanyl)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[4-(isopropylsulfanyl)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[4-(isopropylthio)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16631725
• PubChem SID: 162100989
• PubChem CID: 45496456

CALCULATED PROPERTIES

• Acid pKa: 12.931669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0288239
• LogD (pH = 7.4): 2.028823
• Log P: 2.028824
• Molar Refractivity: 78.2836 cm^3
• Polarizability: 25.416245 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.963

Product Information

• Purity: 95+%