2,2-dimethyl-5-{[(thiophen-3-yl)amino]methylidene}-1,3-dioxane-4,6-dione

• ChemBase ID: 288769
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: O=C1C(=CNc2cscc2)C(=O)OC(O1)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1cscc1
• InChI: InChI=1S/C11H11NO4S/c1-11(2)15-9(13)8(10(14)16-11)5-12-7-3-4-17-6-7/h3-6,12H,1-2H3
• InChIKey: UIJLEUVLTRJTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-{[(thiophen-3-yl)amino]methylidene}-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-[(thiophen-3-ylamino)methylidene]-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl-5-((thiophen-3-ylamino)methylene)-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 913377-45-4
• PubChem SID: 180674300
• PubChem CID: 22250087

CALCULATED PROPERTIES

• Acid pKa: 10.466537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9191437
• LogD (pH = 7.4): 1.9187943
• Log P: 1.9191482
• Molar Refractivity: 62.6825 cm^3
• Polarizability: 23.681768 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%