4-(1H-indol-3-ylsulfanyl)butanoic acid

• ChemBase ID: 18106
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C(=O)(CCCSc1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)CCCSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2S/c14-12(15)6-3-7-16-11-8-13-10-5-2-1-4-9(10)11/h1-2,4-5,8,13H,3,6-7H2,(H,14,15)
• InChIKey: NQJFDFYPIHKGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-ylsulfanyl)butanoic acid
• IUPAC Traditional name: 4-(1H-indol-3-ylsulfanyl)butanoic acid
• Synonyms: 4-(1H-Indol-3-ylsulfanyl)-butyric acid

Database IDs

• MDL Number: MFCD02823136
• PubChem SID: 160981413
• PubChem CID: 6483761

CALCULATED PROPERTIES

• Acid pKa: 4.551268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6061994
• LogD (pH = 7.4): -0.16696869
• Log P: 2.6001043
• Molar Refractivity: 65.4916 cm^3
• Polarizability: 26.459322 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false