5-(thian-4-yl)-1H-indole

• ChemBase ID: 813045
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: c1cc2cc(ccc2[nH]1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H15NS/c1-2-13-12(3-6-14-13)9-11(1)10-4-7-15-8-5-10/h1-3,6,9-10,14H,4-5,7-8H2
• InChIKey: KXRMDCMGCHDURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thian-4-yl)-1H-indole
• IUPAC Traditional name: 5-(thian-4-yl)-1H-indole
• Synonyms: 5-(TETRAHYDRO-THIOPYRAN-4-YL)-1H-INDOLE

Database IDs

• CAS Number: 885273-39-2

CALCULATED PROPERTIES

• Acid pKa: 16.629164
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.385975
• LogD (pH = 7.4): 3.385975
• Log P: 3.385975
• Molar Refractivity: 66.8622 cm^3
• Polarizability: 27.080452 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%