2-(1H-indol-3-ylsulfanyl)butanoic acid

• ChemBase ID: 16469
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: c12c(SC(C(=O)O)CC)c[nH]c1cccc2
• Canonical SMILES: CCC(C(=O)O)Sc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)
• InChIKey: KLZVWSGAPZREFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(1H-indol-3-ylsulfanyl)butanoic acid
• Synonyms: 2-(1H-Indol-3-ylsulfanyl)-butyric acid

Database IDs

• MDL Number: MFCD00981480
• PubChem SID: 160979776
• PubChem CID: 3127236

CALCULATED PROPERTIES

• Acid pKa: 4.4033527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8296705
• LogD (pH = 7.4): 0.07274541
• Log P: 2.958161
• Molar Refractivity: 65.1535 cm^3
• Polarizability: 26.461597 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