XYN

3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid

Created:2010-02-05
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count0
Bond Count16
Aromatic Bond Count0
2D diagram of XYN

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Chemical Component Summary

Name3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid
Synonyms3-(carboxymethylthio)-2-oxopropanoic acid
Systematic Name (OpenEye OEToolkits)3-(carboxymethylsulfanyl)-2-oxo-propanoic acid
FormulaC5 H6 O5 S
Molecular Weight178.163
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352OC(=O)CSCC(=O)C(O)=O
SMILESOpenEye OEToolkits1.7.0C(C(=O)C(=O)O)SCC(=O)O
Canonical SMILESCACTVS3.352 OC(=O)CSCC(=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 C(C(=O)C(=O)O)SCC(=O)O
InChIInChI1.03 InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
InChIKeyInChI1.03 FDUKYMHTXNDQPD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 191201
ChEMBL CHEMBL259106