3-[(3,5-dimethylphenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235791
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(NC2C=CS(=O)(=O)C2)cc(c1)C
• InChI: InChI=1S/C12H15NO2S/c1-9-5-10(2)7-12(6-9)13-11-3-4-16(14,15)8-11/h3-7,11,13H,8H2,1-2H3
• InChIKey: OYZGGWJYDJWIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06644510
• PubChem SID: 164291701
• PubChem CID: 4528707

CALCULATED PROPERTIES

• Acid pKa: 14.80319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5609367
• LogD (pH = 7.4): 1.5690112
• Log P: 1.569115
• Molar Refractivity: 66.7953 cm^3
• Polarizability: 25.566553 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%