5-(thiophen-2-yl)-1H-indole

• ChemBase ID: 813032
• Molecular Formular: C12H9NS
• Molecular Mass: 199.27156
• Monoisotopic Mass: 199.04557029
• SMILES: c1cc2cc(ccc2[nH]1)c1sccc1
• Canonical SMILES: c1csc(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C12H9NS/c1-2-12(14-7-1)10-3-4-11-9(8-10)5-6-13-11/h1-8,13H
• InChIKey: VISKSMAQBGNNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1H-indole
• IUPAC Traditional name: 5-(thiophen-2-yl)-1H-indole
• Synonyms: 5-(2-THIENYL)-1H-INDOLE

Database IDs

• CAS Number: 144104-54-1

CALCULATED PROPERTIES

• Acid pKa: 16.166271
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4963813
• LogD (pH = 7.4): 3.4963813
• Log P: 3.4963813
• Molar Refractivity: 59.1706 cm^3
• Polarizability: 25.279366 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%