barium(2+);ethanethioate

C4H6BaO2S2 — CID 10469325

IUPACbarium(2+);ethanethioate
SMILESCC(=O)[S-].CC(=O)[S-].[Ba+2]
InChIInChI=1S/2C2H4OS.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKeyQYYMGSIMPJGKQT-UHFFFAOYSA-L
MW287.55 g/mol
LogP-0.22
Rot. Bonds

About barium(2+);ethanethioate

barium(2+);ethanethioate (PubChem CID 10469325) has the molecular formula C4H6BaO2S2 and a molecular weight of 287.55 g/mol. Its IUPAC name is barium(2+);ethanethioate.

Molecular Properties

Compound Namebarium(2+);ethanethioate
PubChem CID10469325
Molecular FormulaC4H6BaO2S2
Molecular Weight287.55 g/mol
Exact Mass287.89
IUPAC Namebarium(2+);ethanethioate
SMILESCC(=O)[S-].CC(=O)[S-].[Ba+2]
InChIInChI=1S/2C2H4OS.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKeyQYYMGSIMPJGKQT-UHFFFAOYSA-L
XLogP-0.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.55
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19604749
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Frequently Asked Questions

What is the IUPAC name of barium(2+);ethanethioate?
The IUPAC name of barium(2+);ethanethioate (CID 10469325) is barium(2+);ethanethioate.
What is the SMILES notation for barium(2+);ethanethioate?
The canonical SMILES for barium(2+);ethanethioate is CC(=O)[S-].CC(=O)[S-].[Ba+2].
What is the InChIKey of barium(2+);ethanethioate?
The InChIKey is QYYMGSIMPJGKQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4OS.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2.
What are the key properties of barium(2+);ethanethioate?
barium(2+);ethanethioate has a molecular weight of 287.55 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);ethanethioate is sourced from PubChem (CID 10469325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).