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

• ChemBase ID: 226630
• Molecular Formular: C12H23NOS2
• Molecular Mass: 261.44712
• Monoisotopic Mass: 261.12210636
• SMILES: S1SCCC1CCCCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCCCC1SSCC1)C
• InChI: InChI=1S/C12H23NOS2/c1-10(2)9-13-12(14)6-4-3-5-11-7-8-15-16-11/h10-11H,3-9H2,1-2H3,(H,13,14)
• InChIKey: TZWGBWKYIFNTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282540
• PubChem CID: 71753788

CALCULATED PROPERTIES

• Acid pKa: 16.09366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.774813
• LogD (pH = 7.4): 2.774816
• Log P: 2.774816
• Molar Refractivity: 74.8345 cm^3
• Polarizability: 29.476927 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds