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Lipoamide
CAS: 940-69-2 | C8H15NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
940-69-2
Molecular Formula:
C8H15NOS2
Molecular Mass:
205.35 g/mol
Names and Synonyms:
Lipoamide
1,2-Dithiolane-3-pentanamide
α-Lipamide
1,2-Dithiolane-3-valeramide
α-Lipoamide
Lipoamide
Thioctamide
Lipamide
5-(1,2-Dithiolan-3-yl)valeramide
Lipoacin
Lipoamid
Lipoicin
Pathoclon
Thioami
Thioctamid
Thiotomin
Ticolin
Vitamin N
Thioctic acid amide
Thioctic amide
5-(1,2-Dithiolan-3-yl)pentanamide
DL-Lipoamide
(±)-1,2-Dithiolane-3-valeramide
(±)-1,2-Dithiolane-3-pentanamide
(±)-Thioctic acid amide
DL-6,8-Thioctamide
NSC 90787
DL-α-Lipoic acid amide
Identifiers:
SMILES:
N=C(O)CCCCC1CCSS1
InChI:
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Key Properties
Melting Point
124-126 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.35 g/mol | CAS Common Chemistry |
| 205.348 g/mol | RDKit | |
| 205.0595061 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lipoamide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CCCCC1SSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Lipoamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 3.2357700000000023 | RDKit |
| Molar Refractivity | 57.27750000000003 | RDKit |
