6-(methylsulfanyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 250678
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1([nH]c2c(c1)ccc(c2)SC)C(=O)O
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C10H9NO2S/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h2-5,11H,1H3,(H,12,13)
• InChIKey: OJPNRJVMABFYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-(methylsulfanyl)-1H-indole-2-carboxylic acid
• Synonyms: 6-(methylthio)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664463
• PubChem SID: 164306588
• PubChem CID: 3907173

CALCULATED PROPERTIES

• Acid pKa: 3.6000373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38248733
• LogD (pH = 7.4): -1.0652139
• Log P: 2.277809
• Molar Refractivity: 57.0371 cm^3
• Polarizability: 22.748274 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%