zinc 2-hydroxy-4-oxo-4-sulfidobutanoate

C4H4O4SZn — CID 19367367

IUPACzinc 2-hydroxy-4-oxo-4-sulfidobutanoate
SMILESO=C([S-])CC(O)C(=O)[O-].[Zn+2]
InChIInChI=1S/C4H6O4S.Zn/c5-2(4(7)8)1-3(6)9;/h2,5H,1H2,(H,6,9)(H,7,8);/q;+2/p-2
InChIKeyZNLOYCWMGFVMEH-UHFFFAOYSA-L
MW213.53 g/mol
LogP-2.44
Rot. Bonds3

About zinc 2-hydroxy-4-oxo-4-sulfidobutanoate

zinc 2-hydroxy-4-oxo-4-sulfidobutanoate (PubChem CID 19367367) has the molecular formula C4H4O4SZn and a molecular weight of 213.53 g/mol. Its IUPAC name is zinc 2-hydroxy-4-oxo-4-sulfidobutanoate.

Molecular Properties

Compound Namezinc 2-hydroxy-4-oxo-4-sulfidobutanoate
PubChem CID19367367
Molecular FormulaC4H4O4SZn
Molecular Weight213.53 g/mol
Exact Mass211.91
IUPAC Namezinc 2-hydroxy-4-oxo-4-sulfidobutanoate
SMILESO=C([S-])CC(O)C(=O)[O-].[Zn+2]
InChIInChI=1S/C4H6O4S.Zn/c5-2(4(7)8)1-3(6)9;/h2,5H,1H2,(H,6,9)(H,7,8);/q;+2/p-2
InChIKeyZNLOYCWMGFVMEH-UHFFFAOYSA-L
XLogP-2.44
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.53
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc;azane;bis(2,4-dihydroxy-4-oxobutanoate)
CID 173017583
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
dilithium;2-hydroxybutanebis(thioate)
CID 87503448
cadmium(2+);2-hydroxybutanedioate
CID 87607349
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
calcium;hydron;bis(2-hydroxybutanedioate);dihydroxide
CID 162394401

Frequently Asked Questions

What is the IUPAC name of zinc 2-hydroxy-4-oxo-4-sulfidobutanoate?
The IUPAC name of zinc 2-hydroxy-4-oxo-4-sulfidobutanoate (CID 19367367) is zinc 2-hydroxy-4-oxo-4-sulfidobutanoate.
What is the SMILES notation for zinc 2-hydroxy-4-oxo-4-sulfidobutanoate?
The canonical SMILES for zinc 2-hydroxy-4-oxo-4-sulfidobutanoate is O=C([S-])CC(O)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc 2-hydroxy-4-oxo-4-sulfidobutanoate?
The InChIKey is ZNLOYCWMGFVMEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O4S.Zn/c5-2(4(7)8)1-3(6)9;/h2,5H,1H2,(H,6,9)(H,7,8);/q;+2/p-2.
What are the key properties of zinc 2-hydroxy-4-oxo-4-sulfidobutanoate?
zinc 2-hydroxy-4-oxo-4-sulfidobutanoate has a molecular weight of 213.53 g/mol, XLogP of -2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-hydroxy-4-oxo-4-sulfidobutanoate is sourced from PubChem (CID 19367367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).