5-[3-(morpholine-4-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230131
• Molecular Formular: C12H13N3O4S2
• Molecular Mass: 327.37932
• Monoisotopic Mass: 327.03474791
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2oc(nn2)S)ccc1
• Canonical SMILES: Sc1nnc(o1)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H13N3O4S2/c16-21(17,15-4-6-18-7-5-15)10-3-1-2-9(8-10)11-13-14-12(20)19-11/h1-3,8H,4-7H2,(H,14,20)
• InChIKey: RNPILHVKCRFDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(morpholine-4-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[3-(morpholine-4-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[3-(Morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03970400
• PubChem SID: 164286041
• PubChem CID: 2404851

CALCULATED PROPERTIES

• Acid pKa: 6.725867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5676825
• LogD (pH = 7.4): -0.09499387
• Log P: 0.59179544
• Molar Refractivity: 90.5941 cm^3
• Polarizability: 31.497475 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%