4-hydroxy-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione

• ChemBase ID: 34260
• Molecular Formular: C6H7NO3S2
• Molecular Mass: 205.25468
• Monoisotopic Mass: 204.98673509
• SMILES: s1ccc2c1C(CNS2(=O)=O)O
• Canonical SMILES: OC1CNS(=O)(=O)c2c1scc2
• InChI: InChI=1S/C6H7NO3S2/c8-4-3-7-12(9,10)5-1-2-11-6(4)5/h1-2,4,7-8H,3H2
• InChIKey: KEPIKQKCKNDGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione
• IUPAC Traditional name: 4-hydroxy-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione
• Synonyms: 3,4-Dihydro-2H-thieno[2,3-e][1,2]thiazin-4-ol 1,1-dioxide

Database IDs

• MDL Number: MFCD12027037
• PubChem SID: 160997567
• PubChem CID: 19738003

CALCULATED PROPERTIES

• Acid pKa: 9.281103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1633373
• LogD (pH = 7.4): -0.1682964
• Log P: -0.16327362
• Molar Refractivity: 44.5196 cm^3
• Polarizability: 18.029976 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false