ethyl 2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate

• ChemBase ID: 101625
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: c1(c([nH]c2c1cccc2)C)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C13H15NO2S/c1-3-16-12(15)8-17-13-9(2)14-11-7-5-4-6-10(11)13/h4-7,14H,3,8H2,1-2H3
• InChIKey: JGBGVTWDRSJBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate
• Synonyms: ethyl 2-[(2-methyl-1H-indol-3-yl)thio]acetate

Database IDs

• CAS Number: 93187-78-1
• MDL Number: MFCD00068036
• PubChem SID: 162088602
• PubChem CID: 595797

CALCULATED PROPERTIES

• Acid pKa: 15.726249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5691378
• LogD (pH = 7.4): 2.5691378
• Log P: 2.5691378
• Molar Refractivity: 70.803 cm^3
• Polarizability: 28.484024 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%