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

• ChemBase ID: 34197
• Molecular Formular: C6H5NO3S2
• Molecular Mass: 203.2388
• Monoisotopic Mass: 202.97108503
• SMILES: s1ccc2c1C(=O)CNS2(=O)=O
• Canonical SMILES: O=C1CNS(=O)(=O)c2c1scc2
• InChI: InChI=1S/C6H5NO3S2/c8-4-3-7-12(9,10)5-1-2-11-6(4)5/h1-2,7H,3H2
• InChIKey: BGSGHXGPHHVUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione; 2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1,4-trione; 2H,3H,4H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-1,1,4-trione
• IUPAC Traditional name: 2H,3H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione; 2H,3H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1,4-trione; 2H,3H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-1,1,4-trione
• Synonyms: 2,3-Dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide; 2H-thieno[2,3-e][1,2]thiazin-4(3H)-one 1,1-dioxide

Database IDs

• CAS Number: 948007-59-8
• MDL Number: MFCD10037598
• PubChem SID: 160997504
• PubChem CID: 16767505

CALCULATED PROPERTIES

• Acid pKa: 4.2495246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2889885
• LogD (pH = 7.4): -2.711546
• Log P: -0.025189435
• Molar Refractivity: 43.8462 cm^3
• Polarizability: 17.498121 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false