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

• ChemBase ID: 34199
• Molecular Formular: C7H8N2O3S2
• Molecular Mass: 232.28002
• Monoisotopic Mass: 231.99763413
• SMILES: s1ccc2c1/C(=N\O)/CN(S2(=O)=O)C
• Canonical SMILES: O/N=C\1/CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C7H8N2O3S2/c1-9-4-5(8-10)7-6(2-3-13-7)14(9,11)12/h2-3,10H,4H2,1H3/b8-5-
• InChIKey: PJVSHEYUKKVEEC-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(hydroxyimino)-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: (4Z)-4-(hydroxyimino)-2-methyl-3H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione
• Synonyms: (4Z)-2-Methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]-thiazin-4-one oxime 1,1-dioxide

Database IDs

• MDL Number: MFCD12027014
• PubChem SID: 160997506
• PubChem CID: 25219424

CALCULATED PROPERTIES

• Acid pKa: 4.4997873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81572914
• LogD (pH = 7.4): -2.055251
• Log P: 0.20796642
• Molar Refractivity: 52.5646 cm^3
• Polarizability: 20.670511 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false