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

• ChemBase ID: 227185
• Molecular Formular: C13H25NOS2
• Molecular Mass: 275.4737
• Monoisotopic Mass: 275.13775643
• SMILES: S1SCCC1CCCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCCCC1SSCC1)C
• InChI: InChI=1S/C13H25NOS2/c1-11(2)7-9-14-13(15)6-4-3-5-12-8-10-16-17-12/h11-12H,3-10H2,1-2H3,(H,14,15)
• InChIKey: ODJSKLJHIDHNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283095
• PubChem CID: 71754317

CALCULATED PROPERTIES

• Acid pKa: 16.143316
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1414294
• LogD (pH = 7.4): 3.1414309
• Log P: 3.1414309
• Molar Refractivity: 79.5125 cm^3
• Polarizability: 31.319279 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