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

• ChemBase ID: 58007
• Molecular Formular: C7H9NO3S2
• Molecular Mass: 219.28126
• Monoisotopic Mass: 219.00238515
• SMILES: S1(=O)(=O)c2c(C(CN1C)O)scc2
• Canonical SMILES: OC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C7H9NO3S2/c1-8-4-5(9)7-6(2-3-12-7)13(8,10)11/h2-3,5,9H,4H2,1H3
• InChIKey: ZGUQGHZTQDUGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248763
• PubChem SID: 162062770
• PubChem CID: 43913006

CALCULATED PROPERTIES

• Acid pKa: 12.9331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.060402434
• LogD (pH = 7.4): 0.06040118
• Log P: 0.06040245
• Molar Refractivity: 49.4163 cm^3
• Polarizability: 19.842575 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false