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

• ChemBase ID: 235787
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S1(=O)(=O)C=C(Nc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)NC1=CS(=O)(=O)CC1
• InChI: InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-5,8,12H,6-7H2,1H3
• InChIKey: UVAKEUVIRJBNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(4-methylphenyl)amino]-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 4-[(4-methylphenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD02659725
• PubChem SID: 164291697
• PubChem CID: 21238970

CALCULATED PROPERTIES

• Acid pKa: 13.520996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54484236
• LogD (pH = 7.4): 0.54484206
• Log P: 0.54484236
• Molar Refractivity: 62.9629 cm^3
• Polarizability: 23.799297 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%