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

• ChemBase ID: 34270
• Molecular Formular: C7H10N2O2S2
• Molecular Mass: 218.2965
• Monoisotopic Mass: 218.01836957
• SMILES: S1(=O)(=O)c2c(C(CN1C)N)scc2
• Canonical SMILES: NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C7H10N2O2S2/c1-9-4-5(8)7-6(2-3-12-7)13(9,10)11/h2-3,5H,4,8H2,1H3
• InChIKey: GRULYHJHDYQEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1114597-89-5
• MDL Number: MFCD12027043
• PubChem SID: 160997577
• PubChem CID: 25219453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8920107
• LogD (pH = 7.4): -0.33164307
• Log P: -0.046479348
• Molar Refractivity: 51.0738 cm^3
• Polarizability: 20.684328 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false