5-(methylsulfanyl)-1H-indole

• ChemBase ID: 800335
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1cc2cc(ccc2[nH]1)SC
• Canonical SMILES: CSc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
• InChIKey: SDCBCVSFFGUNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-1H-indole
• IUPAC Traditional name: 5-(methylsulfanyl)-1H-indole
• Synonyms: 5-Methylsulfanyl-1H-indole

Database IDs

• CAS Number: 77248-65-8

CALCULATED PROPERTIES

• Acid pKa: 16.417795
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7002249
• LogD (pH = 7.4): 2.7002249
• Log P: 2.7002249
• Molar Refractivity: 49.9034 cm^3
• Polarizability: 20.50707 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%