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

• ChemBase ID: 226834
• Molecular Formular: C10H19NO2S2
• Molecular Mass: 249.39336
• Monoisotopic Mass: 249.08572085
• SMILES: S1SCCC1CCCCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C10H19NO2S2/c12-7-6-11-10(13)4-2-1-3-9-5-8-14-15-9/h9,12H,1-8H2,(H,11,13)
• InChIKey: UKKQRPFDGXMFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282744
• PubChem CID: 18357975

CALCULATED PROPERTIES

• Acid pKa: 15.354074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8404102
• LogD (pH = 7.4): 0.8404108
• Log P: 0.8404108
• Molar Refractivity: 67.3826 cm^3
• Polarizability: 26.42792 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds