1-methyl-5-sulfanyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 268350
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: N1(C(=O)Cc2c1ccc(c2)S)C
• Canonical SMILES: Sc1ccc2c(c1)CC(=O)N2C
• InChI: InChI=1S/C9H9NOS/c1-10-8-3-2-7(12)4-6(8)5-9(10)11/h2-4,12H,5H2,1H3
• InChIKey: CXBXRVCKKDCFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-sulfanyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-methyl-5-sulfanyl-3H-indol-2-one
• Synonyms: 1-methyl-5-sulfanyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD11189430
• PubChem SID: 164324260
• PubChem CID: 22413749

CALCULATED PROPERTIES

• Acid pKa: 6.0974565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.93558174
• LogD (pH = 7.4): -0.05076678
• Log P: 1.0293235
• Molar Refractivity: 50.7106 cm^3
• Polarizability: 19.35295 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%