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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.

External Resources

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

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