4-(phenylamino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235786
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: S1(=O)(=O)C=C(Nc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(=C1)Nc1ccccc1
• InChI: InChI=1S/C10H11NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
• InChIKey: BPLQOQXIOFGNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(phenylamino)-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 4-(phenylamino)-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00456580
• PubChem SID: 164291696
• PubChem CID: 1380383

CALCULATED PROPERTIES

• Acid pKa: 13.141017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.031420983
• LogD (pH = 7.4): 0.031420242
• Log P: 0.03142099
• Molar Refractivity: 57.9217 cm^3
• Polarizability: 22.037596 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%