5,6-dimethyl-1H,2H,4H-thieno[2,3-d][1,3]oxazine-2,4-dione

• ChemBase ID: 264796
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: c12c(c(=O)oc(=O)[nH]1)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c2sc(c(c2c(=O)o1)C)C
• InChI: InChI=1S/C8H7NO3S/c1-3-4(2)13-6-5(3)7(10)12-8(11)9-6/h1-2H3,(H,9,11)
• InChIKey: GZENPAIGBVRRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H,2H,4H-thieno[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 5,6-dimethyl-1H-thieno[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 5,6-dimethyl-1H,2H,4H-thieno[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• MDL Number: MFCD14705638
• PubChem SID: 164320706
• PubChem CID: 384429

CALCULATED PROPERTIES

• Acid pKa: 8.460768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5813768
• LogD (pH = 7.4): 2.547499
• Log P: 2.5818284
• Molar Refractivity: 48.1895 cm^3
• Polarizability: 17.568928 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.194

Product Information

• Purity: 95%