6-acetyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 59059
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N1c2c(SCC1=O)ccc(c2)C(=O)C
• Canonical SMILES: O=C1CSc2c(N1)cc(cc2)C(=O)C
• InChI: InChI=1S/C10H9NO2S/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: XAZBRXLFKCEBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 6-acetyl-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 6-Acetyl-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• MDL Number: MFCD08446936
• PubChem SID: 162063822
• PubChem CID: 19801696

CALCULATED PROPERTIES

• Acid pKa: 12.535325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78681594
• LogD (pH = 7.4): 0.78681296
• Log P: 0.78681594
• Molar Refractivity: 57.6712 cm^3
• Polarizability: 21.271873 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false