3-[(3,4-dimethoxyphenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235792
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO4S/c1-16-11-4-3-9(7-12(11)17-2)13-10-5-6-18(14,15)8-10/h3-7,10,13H,8H2,1-2H3
• InChIKey: SYYGHKXVIWSLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-[(3,4-dimethoxyphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD09057525
• PubChem SID: 164291702
• PubChem CID: 20982684

CALCULATED PROPERTIES

• Acid pKa: 14.803176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20561647
• LogD (pH = 7.4): 0.22665481
• Log P: 0.2269298
• Molar Refractivity: 69.6393 cm^3
• Polarizability: 27.115381 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%