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

• ChemBase ID: 301808
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: CC1C(=O)Nc2ccccc2S1
• Canonical SMILES: O=C1Nc2ccccc2SC1C
• InChI: InChI=1S/C9H9NOS/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
• InChIKey: MCEOSIYJRZMQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7028-57-1
• MDL Number: MFCD02941599

CALCULATED PROPERTIES

• Acid pKa: 12.592611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7979326
• LogD (pH = 7.4): 1.79793
• Log P: 1.7979327
• Molar Refractivity: 51.7623 cm^3
• Polarizability: 19.36614 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%