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

• ChemBase ID: 81634
• Molecular Formular: C6H3NO3S
• Molecular Mass: 169.15792
• Monoisotopic Mass: 168.98336396
• SMILES: o1c(=O)c2c([nH]c1=O)ccs2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)ccs2
• InChI: InChI=1S/C6H3NO3S/c8-5-4-3(1-2-11-4)7-6(9)10-5/h1-2H,(H,7,9)
• InChIKey: QHTTXSWWWSYDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78756-28-2
• MDL Number: MFCD00106648
• PubChem SID: 162068753
• PubChem CID: 2777552

CALCULATED PROPERTIES

• Acid pKa: 9.111093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3888885
• LogD (pH = 7.4): 1.3810445
• Log P: 1.3889896
• Molar Refractivity: 38.7162 cm^3
• Polarizability: 14.098278 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.246

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%