N-[2-(dimethylamino)ethyl]-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 227562
• Molecular Formular: C12H24N2OS2
• Molecular Mass: 276.46176
• Monoisotopic Mass: 276.1330054
• SMILES: S1SCCC1CCCCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCCCC1SSCC1)C
• InChI: InChI=1S/C12H24N2OS2/c1-14(2)9-8-13-12(15)6-4-3-5-11-7-10-16-17-11/h11H,3-10H2,1-2H3,(H,13,15)
• InChIKey: FUMFVZQFUSTSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164283472
• PubChem CID: 9795595

CALCULATED PROPERTIES

• Acid pKa: 16.03816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3389921
• LogD (pH = 7.4): 0.4095022
• Log P: 1.5491574
• Molar Refractivity: 79.1094 cm^3
• Polarizability: 31.003874 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds