2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 301831
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: CC1(C(=O)Nc2ccccc2S1)C
• Canonical SMILES: O=C1Nc2ccccc2SC1(C)C
• InChI: InChI=1S/C10H11NOS/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
• InChIKey: KQXBYDQIOLXEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 2,2-dimethyl-4H-1,4-benzothiazin-3-one
• Synonyms: 2,2-Dimethyl-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 90921-53-2
• MDL Number: MFCD16471296

CALCULATED PROPERTIES

• Acid pKa: 12.480409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2306986
• LogD (pH = 7.4): 2.2306952
• Log P: 2.2306986
• Molar Refractivity: 56.4756 cm^3
• Polarizability: 21.208378 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 97%