4-imino-3,4-dihydro-1H-2λ6,3-benzothiazine-2,2-dione

• ChemBase ID: 266200
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S1(=O)(=O)NC(=N)c2c(C1)cccc2
• Canonical SMILES: N=C1NS(=O)(=O)Cc2c1cccc2
• InChI: InChI=1S/C8H8N2O2S/c9-8-7-4-2-1-3-6(7)5-13(11,12)10-8/h1-4H,5H2,(H2,9,10)
• InChIKey: GIKQLEFWTSOVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209615
• PubChem SID: 164322110
• PubChem CID: 47002622

CALCULATED PROPERTIES

• Acid pKa: 9.1740465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2233894
• LogD (pH = 7.4): 0.21719544
• Log P: 0.22361127
• Molar Refractivity: 59.4537 cm^3
• Polarizability: 19.334398 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%