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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 Weight:
206.332 g/mol
Names and Synonyms:
Lipoic Acid
Oktolipen
Octolipen
Byodinoral-R
DL-Lipoic acid
α-(±)-Lipoic acid
α-lipon 300
dl-α-Lipoic acid
Thiotacid
Espa-lipon
Alipure
NSC 90788
dl-Lipoic acid
NSC 628502
(±)-Lipoic acid
Lipothion
Liposan
Thioctsan
Biletan
Tioctacid
α-Liponic acid
6-Thioctic acid
1,2-Dithiolane-3-valeric acid
Tioctidasi acetate replacing factor
Tioctidasi
6,8-Thioctic acid
Thioctic acid
Thioctacid
Pyruvate oxidation factor
Protogen A
5-(1,2-Dithiolan-3-yl)valeric acid
5-(1,2-Dithiolan-3-yl)pentanoic acid
(RS)-α-Lipoic acid
(RS)-Lipoic acid
DL-Thioctic acid
(±)-α-Lipoic acid
(±)-Thioctic acid
DL-6,8-Thioctic acid
DL-6-Thioctic acid
DL-α-Lipoic acid
dl-Thioctic acid
1,2-Dithiolane-3-pentanoic acid, (±)-
1,2-Dithiolane-3-valeric acid, (±)-
1,2-Dithiolane-3-pentanoic acid
Identifiers:
SMILES:
O=C(O)CCCCC1CCSS1
InChI:
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 206.33 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Lipoic_acid None | Legacy Database |
| cas-boiling-point | 160-165 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCC1SSCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60-61 °C None | Legacy Database |
| cas-name | (±)-Lipoic acid None | Legacy Database |
| wikipedia-name | Lipoic acid None | Legacy Database |
| LogP | 2.7851000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 206.332 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 206.043521688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 12 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 54.55780000000003 | RDKit |
