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

• ChemBase ID: 285000
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)SC
• Canonical SMILES: CSc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C9H7NO2S/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: XCKPLMWRTAIYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12823704
• PubChem SID: 180670531
• PubChem CID: 10465195

CALCULATED PROPERTIES

• Acid pKa: 8.849411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.229576
• LogD (pH = 7.4): 2.2153664
• Log P: 2.2297606
• Molar Refractivity: 53.2339 cm^3
• Polarizability: 19.427326 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%