3-[(2-aminophenyl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 72308
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: c1cccc(c1N)SCCC(=O)N1CCCc2c1cccc2
• Canonical SMILES: Nc1ccccc1SCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2OS/c19-15-8-2-4-10-17(15)22-13-11-18(21)20-12-5-7-14-6-1-3-9-16(14)20/h1-4,6,8-10H,5,7,11-13,19H2
• InChIKey: HMBGBCHVTIYELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: (2-{[3-(3,4-Dihydroquinolin-1(2H)-yl)-3-oxopropyl]thio}phenyl)amine

Database IDs

• PubChem SID: 162104279
• PubChem CID: 71300027

CALCULATED PROPERTIES

• Acid pKa: 19.977095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1628556
• LogD (pH = 7.4): 3.1665332
• Log P: 3.1665802
• Molar Refractivity: 93.6543 cm^3
• Polarizability: 35.633656 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT