5-(1,2-dithiolan-3-yl)-N-[2-(furan-2-yl)ethyl]pentanamide

• ChemBase ID: 226856
• Molecular Formular: C14H21NO2S2
• Molecular Mass: 299.45204
• Monoisotopic Mass: 299.10137092
• SMILES: S1SCCC1CCCCC(=O)NCCc1occc1
• Canonical SMILES: O=C(NCCc1ccco1)CCCCC1SSCC1
• InChI: InChI=1S/C14H21NO2S2/c16-14(15-9-7-12-4-3-10-17-12)6-2-1-5-13-8-11-18-19-13/h3-4,10,13H,1-2,5-9,11H2,(H,15,16)
• InChIKey: PXRRPAUSRPFKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-[2-(furan-2-yl)ethyl]pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-[2-(furan-2-yl)ethyl]pentanamide

Database IDs

• PubChem SID: 164282766
• PubChem CID: 71754004

CALCULATED PROPERTIES

• Acid pKa: 15.357223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3751917
• LogD (pH = 7.4): 2.3751924
• Log P: 2.3751924
• Molar Refractivity: 82.9592 cm^3
• Polarizability: 32.256226 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds