1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 23914
• Molecular Formular: C12H16ClN3OS
• Molecular Mass: 285.79294
• Monoisotopic Mass: 285.07026083
• SMILES: c1(C(Cc2ccccc2)N)oc(nn1)SCC.Cl
• Canonical SMILES: CCSc1nnc(o1)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C12H15N3OS.ClH/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,13H2,1H3;1H
• InChIKey: WHGZZBPJKOXVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethanamine hydrochloride
• Synonyms: 1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD00548364
• PubChem SID: 160987221
• PubChem CID: 9549629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.086562894
• LogD (pH = 7.4): 1.6526746
• Log P: 1.9442081
• Molar Refractivity: 70.9269 cm^3
• Polarizability: 26.92794 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false