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

• ChemBase ID: 12572
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1ccc2c(c1)c(c[nH]2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)
• InChIKey: MVTHCDJJTYSGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1H-indol-3-ylsulfanyl)acetic acid
• Synonyms: (1H-Indol-3-ylsulfanyl)-acetic acid; (1{H}-indol-3-ylthio)acetic acid

Database IDs

• CAS Number: 54466-88-5
• MDL Number: MFCD00457137
• PubChem SID: 160975879
• PubChem CID: 590707

CALCULATED PROPERTIES

• Acid pKa: 4.3154855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6568111
• LogD (pH = 7.4): -1.0847905
• Log P: 1.8668743
• Molar Refractivity: 56.1356 cm^3
• Polarizability: 22.773281 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.369

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%