5-[(3R)-1,2-dithiolan-3-yl]pentanamide

• ChemBase ID: 128070
• Molecular Formular: C8H15NOS2
• Molecular Mass: 205.3408
• Monoisotopic Mass: 205.05950611
• SMILES: O=C(N)CCCC[C@H]1SSCC1
• Canonical SMILES: NC(=O)CCCC[C@H]1SSCC1
• InChI: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1
• InChIKey: FCCDDURTIIUXBY-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R)-1,2-dithiolan-3-yl]pentanamide
• IUPAC Traditional name: lipoamide
• Synonyms: Lipoamide

Database IDs

• CAS Number: 940-69-2
• PubChem SID: 162222386
• PubChem CID: 6992093
• Chemspider ID: 5360246
• MeSH Name: lipoamide
• Wikipedia Title: Lipoamide

CALCULATED PROPERTIES

• Acid pKa: 16.449049
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3068365
• LogD (pH = 7.4): 1.3068368
• Log P: 1.3068368
• Molar Refractivity: 56.1936 cm^3
• Polarizability: 22.114344 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true