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

• ChemBase ID: 235788
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: S1(=O)(=O)C=C(Nc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1C)NC1=CS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-4,7-8,13H,5-6H2,1-2H3
• InChIKey: HRQLNDNWCWGOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196450
• PubChem SID: 164291698
• PubChem CID: 71755579

CALCULATED PROPERTIES

• Acid pKa: 13.597928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0582638
• LogD (pH = 7.4): 1.0582635
• Log P: 1.0582638
• Molar Refractivity: 68.0041 cm^3
• Polarizability: 25.562176 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%