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

• ChemBase ID: 34198
• Molecular Formular: C7H7NO3S2
• Molecular Mass: 217.26538
• Monoisotopic Mass: 216.98673509
• SMILES: s1ccc2c1C(=O)CN(S2(=O)=O)C
• Canonical SMILES: O=C1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C7H7NO3S2/c1-8-4-5(9)7-6(2-3-12-7)13(8,10)11/h2-3H,4H2,1H3
• InChIKey: UIDYUFNUOPFKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione
• IUPAC Traditional name: 2-methyl-3H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione
• Synonyms: 2-Methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide

Database IDs

• MDL Number: MFCD10037599
• PubChem SID: 160997505
• PubChem CID: 16767506

CALCULATED PROPERTIES

• Acid pKa: 4.141984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1648471
• LogD (pH = 7.4): -2.5189216
• Log P: 0.19848663
• Molar Refractivity: 48.7429 cm^3
• Polarizability: 19.308464 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false