1,5,6-trimethyl-1H,3H,4H-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione

• ChemBase ID: 82629
• Molecular Formular: C9H11NO3S2
• Molecular Mass: 245.31854
• Monoisotopic Mass: 245.01803522
• SMILES: S1(=O)(=O)N(c2c(C(=O)C1)c(c(s2)C)C)C
• Canonical SMILES: O=C1CS(=O)(=O)N(c2c1c(C)c(s2)C)C
• InChI: InChI=1S/C9H11NO3S2/c1-5-6(2)14-9-8(5)7(11)4-15(12,13)10(9)3/h4H2,1-3H3
• InChIKey: LXRNFMSHWRSCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,6-trimethyl-1H,3H,4H-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione
• IUPAC Traditional name: 1,5,6-trimethyl-3H-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione
• Synonyms: 1,5,6-trimethyl-1,2,3,4-tetrahydro-2lambda~6~-thieno[2,3-c][1,2]thiazine-2,2,4-trione

Database IDs

• CAS Number: 175202-79-6
• MDL Number: MFCD00108403
• PubChem SID: 162069748
• PubChem CID: 2778861

CALCULATED PROPERTIES

• Acid pKa: 4.7105107
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5401292
• LogD (pH = 7.4): -1.0768061
• Log P: 1.3913254
• Molar Refractivity: 58.2162 cm^3
• Polarizability: 22.798384 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true