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

• ChemBase ID: 34231
• Molecular Formular: C7H8ClNO2S2
• Molecular Mass: 237.72692
• Monoisotopic Mass: 236.96849818
• SMILES: S1(=O)(=O)c2c(C(CN1C)Cl)scc2
• Canonical SMILES: ClC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C7H8ClNO2S2/c1-9-4-5(8)7-6(2-3-12-7)13(9,10)11/h2-3,5H,4H2,1H3
• InChIKey: LKFBXXDBLFUSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027025
• PubChem SID: 160997538
• PubChem CID: 25219435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4149944
• LogD (pH = 7.4): 1.4149944
• Log P: 1.4149944
• Molar Refractivity: 52.4673 cm^3
• Polarizability: 21.067976 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false