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

• ChemBase ID: 227035
• Molecular Formular: C15H27NO2S2
• Molecular Mass: 317.51038
• Monoisotopic Mass: 317.14832111
• SMILES: S1SCCC1CCCCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCCCC1SSCC1
• InChI: InChI=1S/C15H27NO2S2/c1-15(2)11-12(7-9-18-15)16-14(17)6-4-3-5-13-8-10-19-20-13/h12-13H,3-11H2,1-2H3,(H,16,17)
• InChIKey: VWBZWPFGWMHFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282945
• PubChem CID: 71754176

CALCULATED PROPERTIES

• Acid pKa: 15.823348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.188846
• LogD (pH = 7.4): 2.1888506
• Log P: 2.1888506
• Molar Refractivity: 88.6228 cm^3
• Polarizability: 34.967987 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds