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

• ChemBase ID: 252685
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: S1(=O)(=O)c2c(NCC1)cccc2
• Canonical SMILES: O=S1(=O)CCNc2c1cccc2
• InChI: InChI=1S/C8H9NO2S/c10-12(11)6-5-9-7-3-1-2-4-8(7)12/h1-4,9H,5-6H2
• InChIKey: WYUFHUYMJXPXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1λ^6,4-benzothiazine-1,1-dione
• IUPAC Traditional name: 3,4-dihydro-2H-1λ^6,4-benzothiazine-1,1-dione
• Synonyms: 3,4-dihydro-2H-1,4-benzothiazine 1,1-dioxide

Database IDs

• CAS Number: 82299-64-7
• MDL Number: MFCD08166693
• PubChem SID: 164308595
• PubChem CID: 12730654

CALCULATED PROPERTIES

• Acid pKa: 11.634272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26697907
• LogD (pH = 7.4): 0.2669727
• Log P: 0.26699677
• Molar Refractivity: 47.7898 cm^3
• Polarizability: 18.57698 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%