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

• ChemBase ID: 269911
• Molecular Formular: C6H3NO3S
• Molecular Mass: 169.15792
• Monoisotopic Mass: 168.98336396
• SMILES: c12c(c(=O)oc(=O)[nH]1)ccs2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)scc2
• InChI: InChI=1S/C6H3NO3S/c8-5-3-1-2-11-4(3)7-6(9)10-5/h1-2H,(H,7,9)
• InChIKey: YPNJLKYQXUBRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380600
• PubChem SID: 164325821
• PubChem CID: 10877539

CALCULATED PROPERTIES

• Acid pKa: 8.401686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4220289
• LogD (pH = 7.4): 1.3834565
• Log P: 1.4225461
• Molar Refractivity: 38.092 cm^3
• Polarizability: 14.102596 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%