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

• ChemBase ID: 227137
• Molecular Formular: C11H21NO2S2
• Molecular Mass: 263.41994
• Monoisotopic Mass: 263.10137092
• SMILES: S1SCCC1CCCCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C11H21NO2S2/c13-8-3-7-12-11(14)5-2-1-4-10-6-9-15-16-10/h10,13H,1-9H2,(H,12,14)
• InChIKey: QPQPASXMSHOHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283047
• PubChem CID: 71754273

CALCULATED PROPERTIES

• Acid pKa: 15.60698
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.900369
• LogD (pH = 7.4): 0.90037054
• Log P: 0.9003706
• Molar Refractivity: 72.248 cm^3
• Polarizability: 28.264957 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds