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Molecule
Α-Lipoic Acid
CAS: 1200-22-2 · C8H14O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1200-22-2
- Molecular Formula
- C8H14O2S2
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
1200-22-2
SMILES
O=C(O)CCCC[C@@H]1CCSS1
InChI Key
AGBQKNBQESQNJD-SSDOTTSWSA-N
InChI
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Names and Synonyms
- Α-Lipoic Acid Common Name
- 1,2-Dithiolane-3-pentanoic acid, (3R)- Synonym
- 1,2-Dithiolane-3-valeric acid, (+)- Synonym
- 1,2-Dithiolane-3-pentanoic acid, (R)- Synonym
- (3R)-1,2-Dithiolane-3-pentanoic acid Synonym
- d-Thioctic acid Synonym
- (R)-(+)-α-Lipoic acid Synonym
- α-(+)-Lipoic acid Synonym
- α-Lipoic acid Synonym
- Lipoic acid Synonym
- (R)-α-Lipoic acid Synonym
- (R)-Lipoic acid Synonym
- R-(+)-Thioctic acid Synonym
- Tiobec Synonym
- Thiogamma Synonym
- Byodinoral 300 Synonym
- Tiobec Retard Synonym
- Lipoec Synonym
- Berlition Synonym
- Thioderm Synonym
- alpha-Lipoic acid Synonym
- Destior-R Synonym
- Matris thioctic Synonym
- (R)-(+)-1,2-Dithiolane-3-pentanoic acid Synonym
- (R)-5-(1,2-Dithiolan-3-yl)pentanoicacid Synonym
- Arlipoic acid 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 | |
| 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)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGBQKNBQESQNJD-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | α-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 |
| Boiling Point | 185-195 °C @ 0.5 Torr | CAS Common Chemistry |
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.
