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

• ChemBase ID: 18107
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C(=O)(C(C)Sc1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)C(Sc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)
• InChIKey: ARSBHBJXJSDBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00981506
• PubChem SID: 160981414
• PubChem CID: 3925572

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.49647063
• Log P: 2.4356387
• Molar Refractivity: 60.6295 cm^3
• Polarizability: 24.61745 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3418818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.250189

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false