6-(ethylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 237871
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)SCC
• Canonical SMILES: CCSc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C10H9NO2S/c1-2-14-6-3-4-7-8(5-6)11-10(13)9(7)12/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: FGVIVDHQEMLTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-(ethylsulfanyl)-1H-indole-2,3-dione
• Synonyms: 6-(ethylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD12143533
• PubChem SID: 164293781
• PubChem CID: 21481233

CALCULATED PROPERTIES

• Acid pKa: 8.848908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.482606
• LogD (pH = 7.4): 2.46838
• Log P: 2.4827907
• Molar Refractivity: 58.0317 cm^3
• Polarizability: 21.263115 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%