3-(1H-indol-3-ylsulfanyl)propanoic acid

• ChemBase ID: 13970
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c12c([nH]cc1SCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2S/c13-11(14)5-6-15-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14)
• InChIKey: VTEKIXUQAPZEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-ylsulfanyl)propanoic acid
• Synonyms: 3-(1H-Indol-3-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD01122034
• PubChem SID: 160977277
• PubChem CID: 793686

CALCULATED PROPERTIES

• Acid pKa: 4.548582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3151305
• LogD (pH = 7.4): -0.45784706
• Log P: 2.311443
• Molar Refractivity: 60.7366 cm^3
• Polarizability: 24.615314 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false