Back to Search
Α-Lipoic Acid
CAS: 1200-22-2 | C8H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1200-22-2
Molecular Formula:
C8H14O2S2
Molecular Mass:
206.33 g/mol
Names and Synonyms:
Α-Lipoic Acid
1,2-Dithiolane-3-pentanoic acid, (3R)-
1,2-Dithiolane-3-valeric acid, (+)-
1,2-Dithiolane-3-pentanoic acid, (R)-
(3R)-1,2-Dithiolane-3-pentanoic acid
d-Thioctic acid
(R)-(+)-α-Lipoic acid
α-(+)-Lipoic acid
α-Lipoic acid
Lipoic acid
(R)-α-Lipoic acid
(R)-Lipoic acid
R-(+)-Thioctic acid
Tiobec
Thiogamma
Byodinoral 300
Tiobec Retard
Lipoec
Berlition
Thioderm
alpha-Lipoic acid
Destior-R
Matris thioctic
(R)-(+)-1,2-Dithiolane-3-pentanoic acid
(R)-5-(1,2-Dithiolan-3-yl)pentanoicacid
Arlipoic acid
Identifiers:
SMILES:
O=C(O)CCCC[C@@H]1CCSS1
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
Key Properties
Boiling Point
185-195 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
46-48 °C
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.332 g/mol | RDKit | |
| 206.043521688 g/mol | RDKit | |
| Boiling Point | 185-195 °C @ Press: 0.5 Torr | 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)/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 |
| Molar Refractivity | 54.55780000000003 | RDKit |
