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842965-64-4 molecular structure
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2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid

ChemBase ID: 15124
Molecular Formular: C5H6N2O3S
Molecular Mass: 174.17774
Monoisotopic Mass: 174.00991306
SMILES and InChIs

SMILES:
n1nc(oc1C)SCC(=O)O
Canonical SMILES:
Cc1nnc(o1)SCC(=O)O
InChI:
InChI=1S/C5H6N2O3S/c1-3-6-7-5(10-3)11-2-4(8)9/h2H2,1H3,(H,8,9)
InChIKey:
OGZGEDAMVAUHEP-UHFFFAOYSA-N

Cite this record

CBID:15124 http://www.chembase.cn/molecule-15124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
Synonyms
(5-Methyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid
[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetic acid
[(5-Methyl-1,3,4-oxadiazol-2-yl)thio]acetic acid
CAS Number
842965-64-4
MDL Number
MFCD05042055
PubChem SID
160978431
PubChem CID
3152424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3152424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2653449  H Acceptors
H Donor LogD (pH = 5.5) -2.6588397 
LogD (pH = 7.4) -3.8763497  Log P -0.44313318 
Molar Refractivity 39.8887 cm3 Polarizability 14.705467 Å3
Polar Surface Area 76.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01097 external link
Analysis Note
may contain trace amounts of KCl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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