3,4-dihydro-1H-2λ6,3-benzothiazine-2,2,4-trione

• ChemBase ID: 265514
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: S1(=O)(=O)NC(=O)c2c(C1)cccc2
• Canonical SMILES: O=C1NS(=O)(=O)Cc2c1cccc2
• InChI: InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)
• InChIKey: UYXCSOAMZMOWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2λ^6,3-benzothiazine-2,2,4-trione
• IUPAC Traditional name: 1,3-dihydro-2λ^6,3-benzothiazine-2,2,4-trione
• Synonyms: 3,4-dihydro-1H-2$l^{6},3-benzothiazine-2,2,4-trione

Database IDs

• MDL Number: MFCD01663228
• PubChem SID: 164321424
• PubChem CID: 89042

CALCULATED PROPERTIES

• Acid pKa: 4.044271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63064826
• LogD (pH = 7.4): -0.7305143
• Log P: 0.21094975
• Molar Refractivity: 46.9817 cm^3
• Polarizability: 18.518696 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%