1-methyl-3-(methylsulfanyl)-1H-indole

• ChemBase ID: 81832
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: n1(cc(c2c1cccc2)SC)C
• Canonical SMILES: CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H11NS/c1-11-7-10(12-2)8-5-3-4-6-9(8)11/h3-7H,1-2H3
• InChIKey: LRPYKXTWLJNQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(methylsulfanyl)-1H-indole
• IUPAC Traditional name: 1-methyl-3-(methylsulfanyl)indole
• Synonyms: 1-methyl-3-(methylthio)-1H-indole

Database IDs

• MDL Number: MFCD00219117
• PubChem SID: 162068951
• PubChem CID: 2777819

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.923901
• LogD (pH = 7.4): 2.923901
• Log P: 2.923901
• Molar Refractivity: 54.8001 cm^3
• Polarizability: 22.274593 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true