Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08010006
Common Namelipoamide
Systematic Name5-(1,2-dithiolan-3-yl)pentanamide
SynonymsLipoamide; Thioctamide; Thioctic acid amide; α-lipoic acid amide; lipoamide;
vitamin N
Exact Mass
205.0595 (neutral)    Calculate m/z:
FormulaC8H15NOS2
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassPrimary amides [FA0801]
Alternative ClassesThia fatty acids[FA0113], Carbocyclic fatty acids[FA0114]
PubChem CID863
KEGG IDC00248
HMDB IDHMDB0000962
CHEBI ID17460
InChIKeyFCCDDURTIIUXBY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
SMILESC1CSSC1CCCCC(=O)N
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
188.77Topological Polar
Surface Area
43.09Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP2.76Molar
Refractivity
57.12