zinc 2-hydroxybutanebis(thioate)

C4H4O3S2Zn — CID 87227399

IUPACzinc 2-hydroxybutanebis(thioate)
SMILESO=C([S-])CC(O)C(=O)[S-].[Zn+2]
InChIInChI=1S/C4H6O3S2.Zn/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/q;+2/p-2
InChIKeyDDIPOHBUJCOUNQ-UHFFFAOYSA-L
MW229.60 g/mol
LogP-1.12
Rot. Bonds3

About zinc 2-hydroxybutanebis(thioate)

zinc 2-hydroxybutanebis(thioate) (PubChem CID 87227399) has the molecular formula C4H4O3S2Zn and a molecular weight of 229.60 g/mol. Its IUPAC name is zinc 2-hydroxybutanebis(thioate).

Molecular Properties

Compound Namezinc 2-hydroxybutanebis(thioate)
PubChem CID87227399
Molecular FormulaC4H4O3S2Zn
Molecular Weight229.60 g/mol
Exact Mass227.89
IUPAC Namezinc 2-hydroxybutanebis(thioate)
SMILESO=C([S-])CC(O)C(=O)[S-].[Zn+2]
InChIInChI=1S/C4H6O3S2.Zn/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/q;+2/p-2
InChIKeyDDIPOHBUJCOUNQ-UHFFFAOYSA-L
XLogP-1.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.60
LogP ≤ 5-1.12
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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Frequently Asked Questions

What is the IUPAC name of zinc 2-hydroxybutanebis(thioate)?
The IUPAC name of zinc 2-hydroxybutanebis(thioate) (CID 87227399) is zinc 2-hydroxybutanebis(thioate).
What is the SMILES notation for zinc 2-hydroxybutanebis(thioate)?
The canonical SMILES for zinc 2-hydroxybutanebis(thioate) is O=C([S-])CC(O)C(=O)[S-].[Zn+2].
What is the InChIKey of zinc 2-hydroxybutanebis(thioate)?
The InChIKey is DDIPOHBUJCOUNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O3S2.Zn/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/q;+2/p-2.
What are the key properties of zinc 2-hydroxybutanebis(thioate)?
zinc 2-hydroxybutanebis(thioate) has a molecular weight of 229.60 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-hydroxybutanebis(thioate) is sourced from PubChem (CID 87227399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).