2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 76790
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1(c2c(cccc2)c(c1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: DVPGVQNKZXBQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-methylindol-3-yl)sulfanyl]acetic acid
• Synonyms: [(1-Methyl-1H-indol-3-yl)thio]acetic acid; [(1-Methyl-1H-indol-3-yl)sulfanyl]acetic acid

Database IDs

• CAS Number: 187030-12-2
• MDL Number: MFCD03410207
• PubChem SID: 162041693
• PubChem CID: 595780

CALCULATED PROPERTIES

• Acid pKa: 4.379644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9401543
• LogD (pH = 7.4): -0.8130605
• Log P: 2.0905504
• Molar Refractivity: 61.0323 cm^3
• Polarizability: 24.535177 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.759

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%