3-[(4-ethoxyphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 14823
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C1(Nc2ccc(cc2)OCC)C=CS(=O)(=O)C1
• Canonical SMILES: CCOc1ccc(cc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO3S/c1-2-16-12-5-3-10(4-6-12)13-11-7-8-17(14,15)9-11/h3-8,11,13H,2,9H2,1H3
• InChIKey: WKRPRTLRGCCUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxyphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(4-ethoxyphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione
• Synonyms: (1,1-Dioxo-2,3-dihydro-1H-1lambda*6*-thiophen-3-yl)-(4-ethoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD04113981
• PubChem SID: 160978130
• PubChem CID: 2948221

CALCULATED PROPERTIES

• Acid pKa: 14.803193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6913992
• LogD (pH = 7.4): 0.740742
• Log P: 0.741409
• Molar Refractivity: 67.9247 cm^3
• Polarizability: 26.408737 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false