5-phenyl-2H-1,3,4-oxathiazol-2-one

• ChemBase ID: 138746
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1ccc(cc1)c1nsc(=O)o1
• Canonical SMILES: O=c1snc(o1)c1ccccc1
• InChI: InChI=1S/C8H5NO2S/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: NDAURKDIFHXVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2H-1,3,4-oxathiazol-2-one
• IUPAC Traditional name: 5-phenyl-1,3,4-oxathiazol-2-one
• Synonyms: 5-Phenyl-1,3,4-oxathiazol-2-one; 5-苯基-1,3,4-氧杂噻唑-2-酮

Database IDs

• CAS Number: 5852-49-3
• MDL Number: MFCD00134293
• PubChem SID: 162232997
• PubChem CID: 853170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8340642
• LogD (pH = 7.4): 2.8340662
• Log P: 2.8340662
• Molar Refractivity: 46.3798 cm^3
• Polarizability: 17.903902 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H5NO2S