5-(1,2-dithiolan-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one

• ChemBase ID: 227036
• Molecular Formular: C17H23NOS2
• Molecular Mass: 321.50062
• Monoisotopic Mass: 321.12210636
• SMILES: N1(C(=O)CCCCC2SSCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCCCC1SSCC1
• InChI: InChI=1S/C17H23NOS2/c19-17(8-4-3-7-16-10-12-20-21-16)18-11-9-14-5-1-2-6-15(14)13-18/h1-2,5-6,16H,3-4,7-13H2
• InChIKey: HCSFTUIYXLVWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one

Database IDs

• PubChem SID: 164282946
• PubChem CID: 71754177

CALCULATED PROPERTIES

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5185497
• LogD (pH = 7.4): 3.5185506
• Log P: 3.5185506
• Molar Refractivity: 93.9092 cm^3
• Polarizability: 36.502407 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds