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Molecule
Lipoic Acid
CAS: 1077-28-7 · C8H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1077-28-7
- Molecular Formula
- C8H14O2S2
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
1077-28-7
SMILES
O=C(O)CCCCC1CCSS1
InChI Key
AGBQKNBQESQNJD-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
Names and Synonyms
- Lipoic Acid Common Name
- 1,2-Dithiolane-3-pentanoic acid Synonym
- 1,2-Dithiolane-3-valeric acid, (±)- Synonym
- 1,2-Dithiolane-3-pentanoic acid, (±)- Synonym
- dl-Thioctic acid Synonym
- DL-α-Lipoic acid Synonym
- DL-6-Thioctic acid Synonym
- DL-6,8-Thioctic acid Synonym
- (±)-Thioctic acid Synonym
- (±)-α-Lipoic acid Synonym
- DL-Thioctic acid Synonym
- (RS)-Lipoic acid Synonym
- (RS)-α-Lipoic acid Synonym
- 5-(1,2-Dithiolan-3-yl)pentanoic acid Synonym
- 5-(1,2-Dithiolan-3-yl)valeric acid Synonym
- Protogen A Synonym
- Pyruvate oxidation factor Synonym
- Thioctacid Synonym
- Thioctic acid Synonym
- 6,8-Thioctic acid Synonym
- Tioctidasi Synonym
- Tioctidasi acetate replacing factor Synonym
- 1,2-Dithiolane-3-valeric acid Synonym
- 6-Thioctic acid Synonym
- α-Liponic acid Synonym
- Tioctacid Synonym
- Biletan Synonym
- Thioctsan Synonym
- Liposan Synonym
- Lipothion Synonym
- (±)-Lipoic acid Synonym
- NSC 628502 Synonym
- dl-Lipoic acid Synonym
- NSC 90788 Synonym
- Alipure Synonym
- Espa-lipon Synonym
- Thiotacid Synonym
- dl-α-Lipoic acid Synonym
- α-lipon 300 Synonym
- α-(±)-Lipoic acid Synonym
- DL-Lipoic acid Synonym
- Byodinoral-R Synonym
- Octolipen Synonym
- Oktolipen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.332 g/mol | RDKit | |
| 206.318 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lipoic_acid | CAS Common Chemistry |
| Boiling Point | 160-165 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC1SSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | (±)-Lipoic acid | CAS Common Chemistry |
| Lipoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7851000000000017 | RDKit |
| 2.7851 | RDKit | |
| Molar Refractivity | 54.55780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 206.043521688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2S2.
