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Molecule
Lipoamide
CAS: 940-69-2 · C8H15NOS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 940-69-2
- Molecular Formula
- C8H15NOS2
- Molecular Mass
- 205.35 g/mol
Identifiers
CAS Registry Number
940-69-2
SMILES
N=C(O)CCCCC1CCSS1
InChI Key
FCCDDURTIIUXBY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Names and Synonyms
- Lipoamide Common Name
- 1,2-Dithiolane-3-pentanamide Synonym
- α-Lipamide Synonym
- 1,2-Dithiolane-3-valeramide Synonym
- α-Lipoamide Synonym
- Lipoamide Synonym
- Thioctamide Synonym
- Lipamide Synonym
- 5-(1,2-Dithiolan-3-yl)valeramide Synonym
- Lipoacin Synonym
- Lipoamid Synonym
- Lipoicin Synonym
- Pathoclon Synonym
- Thioami Synonym
- Thioctamid Synonym
- Thiotomin Synonym
- Ticolin Synonym
- Vitamin N Synonym
- Thioctic acid amide Synonym
- Thioctic amide Synonym
- 5-(1,2-Dithiolan-3-yl)pentanamide Synonym
- DL-Lipoamide Synonym
- (±)-1,2-Dithiolane-3-valeramide Synonym
- (±)-1,2-Dithiolane-3-pentanamide Synonym
- (±)-Thioctic acid amide Synonym
- DL-6,8-Thioctamide Synonym
- NSC 90787 Synonym
- DL-α-Lipoic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.35 g/mol | CAS Common Chemistry |
| 205.348 g/mol | RDKit | |
| 205.334 g/mol | chempirical lib | |
| 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 |
| 3.2358 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 57.27750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 205.0595061 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 205.35 g/mol. Edit any field — others recompute live.
