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

• ChemBase ID: 226936
• Molecular Formular: C14H25NO2S2
• Molecular Mass: 303.4838
• Monoisotopic Mass: 303.13267105
• SMILES: S1SCCC1CCCCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(NCC1CCOCC1)CCCCC1SSCC1
• InChI: InChI=1S/C14H25NO2S2/c16-14(15-11-12-5-8-17-9-6-12)4-2-1-3-13-7-10-18-19-13/h12-13H,1-11H2,(H,15,16)
• InChIKey: RBIMQQDIXISQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282846
• PubChem CID: 71754081

CALCULATED PROPERTIES

• Acid pKa: 15.897471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9522966
• LogD (pH = 7.4): 1.9522997
• Log P: 1.9522997
• Molar Refractivity: 84.3838 cm^3
• Polarizability: 33.128304 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds