5-(1,2-dithiolan-3-yl)-N-(4-acetamidophenyl)pentanamide

• ChemBase ID: 225931
• Molecular Formular: C16H22N2O2S2
• Molecular Mass: 338.48808
• Monoisotopic Mass: 338.11226995
• SMILES: S1SCCC1CCCCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCCCC1CCSS1
• InChI: InChI=1S/C16H22N2O2S2/c1-12(19)17-13-6-8-14(9-7-13)18-16(20)5-3-2-4-15-10-11-21-22-15/h6-9,15H,2-5,10-11H2,1H3,(H,17,19)(H,18,20)
• InChIKey: MUPXTSDFBFZEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-(4-acetamidophenyl)pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-(4-acetamidophenyl)pentanamide

Database IDs

• PubChem SID: 164281841
• PubChem CID: 51218568

CALCULATED PROPERTIES

• Acid pKa: 14.11857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7857916
• LogD (pH = 7.4): 2.7857916
• Log P: 2.7857916
• Molar Refractivity: 97.5117 cm^3
• Polarizability: 36.57509 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds