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

• ChemBase ID: 235793
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H13NO2S/c1-9-3-2-4-10(7-9)12-11-5-6-15(13,14)8-11/h2-7,11-12H,8H2,1H3
• InChIKey: GKKVNLXLFGUEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00447541
• PubChem SID: 164291703
• PubChem CID: 2830164

CALCULATED PROPERTIES

• Acid pKa: 14.803192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0493377
• LogD (pH = 7.4): 1.055613
• Log P: 1.0556937
• Molar Refractivity: 61.7541 cm^3
• Polarizability: 23.803593 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%