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

• ChemBase ID: 113173
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S1(=O)(=O)CC(C=C1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3
• InChIKey: WFUOZPNGTQPNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39565-71-4
• MDL Number: MFCD00159148
• PubChem SID: 162097795
• PubChem CID: 2818403

CALCULATED PROPERTIES

• Acid pKa: 14.803194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0424002
• LogD (pH = 7.4): 1.0555238
• Log P: 1.0556937
• Molar Refractivity: 61.7541 cm^3
• Polarizability: 23.802757 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Partition Coefficient: 1.004
• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%; 95+%