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

• ChemBase ID: 279419
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-7,12-13H,8H2,1-2H3
• InChIKey: HJXYTODHBGFIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01123444
• PubChem SID: 164335329
• PubChem CID: 2818399

CALCULATED PROPERTIES

• Acid pKa: 14.803192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5523708
• LogD (pH = 7.4): 1.5689002
• Log P: 1.569115
• Molar Refractivity: 66.7953 cm^3
• Polarizability: 25.565638 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%