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1200-22-2 molecular structure
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5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid

ChemBase ID: 172339
Molecular Formular: C8H14O2S2
Molecular Mass: 206.32556
Monoisotopic Mass: 206.04352169
SMILES and InChIs

SMILES:
C1C[C@@H](SS1)CCCCC(=O)O
Canonical SMILES:
OC(=O)CCCC[C@@H]1SSCC1
InChI:
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
InChIKey:
AGBQKNBQESQNJD-ZETCQYMHSA-N

Cite this record

CBID:172339 http://www.chembase.cn/molecule-172339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid
IUPAC Traditional name
S-LA
Synonyms
(3S)-1,2-Dithiolane-3-pentanoic Acid
(-)-Thioctic Acid
(S)-(-)-Lipoic Acid
(S)-Lipoic Acid
(S)-Thioctic Acid
l-Thioctic Acid
(S)-(-)-α-Lipoic Acid
(3R)-1,2-Dithiolane-3-pentanoic Acid
(R)-(+)-1,2-Dithiolane-3-pentanoic Acid
(+)-1,2-Dithiolane-3-valeric Acid
(R)-(+)-α-Lipoic Acid
Byodinoral 300
Lipoec
R-(+)-Thioctic acid
Thiogamma
Tiobec
(R)-(+)-α-Lipoic Acid
CAS Number
1200-22-2
1077-27-6
PubChem SID
164228249
PubChem CID
445125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 445125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.523468  H Acceptors
H Donor LogD (pH = 5.5) 1.0948822 
LogD (pH = 7.4) -0.6761287  Log P 2.1137793 
Molar Refractivity 54.3714 cm3 Polarizability 21.431002 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
45-47°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L468725 external link
A fat-metabolism stimulator. Antioxidant.
Toronto Research Chemicals - L468730 external link
A fat-metabolism stimulator. Antioxidant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Plotzker, R., et al.: Am. J. Med. Sci., 283, 79 (1982)
  • • Evans, J., et al.: Diabetes Technol. Ther., 2, 401 (1982)
  • • Konrad, D., et al.: Diabetes, 50, 1464 (1982)
  • • Lockhart, B., et al.: Brain Res., 855, 292 (1982)
  • • Plotzker, R., et al.: Am. J. Med. Sci., 283, 79 (1982)
  • • Evans, J., et al.: Diabetes Technol. Ther., 2, 401 (1982)
  • • Konrad, D., et al.: Diabetes, 50, 1464 (1982)
  • • Lockhart, B., et al.: Brain Res., 855, 292 (1982)
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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