4-[3-(methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 174164
• Molecular Formular: C15H21NS
• Molecular Mass: 247.39894
• Monoisotopic Mass: 247.13947068
• SMILES: c1ccc(cc1SC)C1=CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(=CC1)c1cccc(c1)SC
• InChI: InChI=1S/C15H21NS/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)17-2/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: AUEVPUKHNGEVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-[3-(methylsulfanyl)phenyl]-1-propyl-3,6-dihydro-2H-pyridine
• Synonyms: 1,2,3,6-Tetrahydro-4-[3-(methylthio)phenyl]-1-propylpyridine; 4-[3-(Methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydro-pyridine

Database IDs

• CAS Number: 1025882-24-9
• PubChem SID: 164230074
• PubChem CID: 16655343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6499344
• LogD (pH = 7.4): 2.2366166
• Log P: 3.8579674
• Molar Refractivity: 79.5012 cm^3
• Polarizability: 30.645166 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil