3-[(4-methoxyphenyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 264548
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S1(=O)(=O)CC(Nc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15NO3S/c1-15-11-4-2-9(3-5-11)12-10-6-7-16(13,14)8-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: JWARIOINZRSQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00721065
• PubChem SID: 164320458
• PubChem CID: 2856684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12100981
• LogD (pH = 7.4): 0.06545223
• Log P: 0.068436295
• Molar Refractivity: 63.266 cm^3
• Polarizability: 24.819471 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%