5-(piperidine-1-sulfonyl)-1,3-benzoxazole-2-thiol

• ChemBase ID: 231974
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)N1CCCCC1
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14N2O3S2/c15-19(16,14-6-2-1-3-7-14)9-4-5-11-10(8-9)13-12(18)17-11/h4-5,8H,1-3,6-7H2,(H,13,18)
• InChIKey: NREGMSDBKOWQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)-1,3-benzoxazole-2-thiol
• Synonyms: 5-(Piperidine-1-sulfonyl)-benzooxazole-2-thiol

Database IDs

• MDL Number: MFCD03985198
• PubChem SID: 164287884
• PubChem CID: 2440052

CALCULATED PROPERTIES

• Acid pKa: 6.9198794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9854804
• LogD (pH = 7.4): 1.4433367
• Log P: 2.0010717
• Molar Refractivity: 74.2995 cm^3
• Polarizability: 30.67723 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%