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

• ChemBase ID: 227250
• Molecular Formular: C16H23NOS2
• Molecular Mass: 309.48992
• Monoisotopic Mass: 309.12210636
• SMILES: S1SCCC1CCCCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(NCCc1ccccc1)CCCCC1SSCC1
• InChI: InChI=1S/C16H23NOS2/c18-16(9-5-4-8-15-11-13-19-20-15)17-12-10-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,17,18)
• InChIKey: OMJFIOUEIFJIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283160
• PubChem CID: 71754381

CALCULATED PROPERTIES

• Acid pKa: 15.96649
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5436463
• LogD (pH = 7.4): 3.5436473
• Log P: 3.5436473
• Molar Refractivity: 90.4579 cm^3
• Polarizability: 35.396553 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds