6-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indole

• ChemBase ID: 813027
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: c1cc2ccc(cc2[nH]1)C1=CCSCC1
• Canonical SMILES: S1CCC(=CC1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C13H13NS/c1-2-12(10-4-7-15-8-5-10)9-13-11(1)3-6-14-13/h1-4,6,9,14H,5,7-8H2
• InChIKey: MWFPOUGZQLXDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indole
• IUPAC Traditional name: 6-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indole
• Synonyms: 6-(3,6-DIHYDRO-2H-THIOPYRAN-4-YL)-1H-INDOLE

Database IDs

• CAS Number: 885273-10-9

CALCULATED PROPERTIES

• Acid pKa: 16.352486
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.275036
• LogD (pH = 7.4): 3.275036
• Log P: 3.275036
• Molar Refractivity: 67.5582 cm^3
• Polarizability: 27.0149 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%