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

• ChemBase ID: 92731
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: N1(c2ccccc2C(=O)CS1(=O)=O)C
• Canonical SMILES: O=C1CS(=O)(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C9H9NO3S/c1-10-8-5-3-2-4-7(8)9(11)6-14(10,12)13/h2-5H,6H2,1H3
• InChIKey: SLAAUAZTLUBBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,4-dihydro-1H-2λ^6,1-benzothiazine-2,2,4-trione; 1-methyl-3,4-dihydro-1H-2$l^{6},1-benzothiazine-2,2,4-trione
• IUPAC Traditional name: 1-methyl-3H-2λ^6,1-benzothiazine-2,2,4-trione; 1-methyl-3H-2$l^{6},1-benzothiazine-2,2,4-trione
• Synonyms: 1-methyl-1,2,3,4-tetrahydro-2lambda~6~,1-benzothiazine-2,2,4-trione; 2,2-Dioxo-1-methyl-2,1-benzothiazin-4(3H)-one

Database IDs

• CAS Number: 7117-31-9
• MDL Number: MFCD00067994
• PubChem SID: 162079429
• PubChem CID: 2737513

CALCULATED PROPERTIES

• Acid pKa: 5.3908496
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07265793
• LogD (pH = 7.4): -1.6710643
• Log P: 0.28560525
• Molar Refractivity: 51.853 cm^3
• Polarizability: 20.530474 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%