1-ethenoxy-1-oxo-2-sulfosulfanylethane

C4H6O5S2 — CID 101028872

IUPAC1-ethenoxy-1-oxo-2-sulfosulfanylethane
SMILESC=COC(=O)CSS(=O)(=O)O
InChIInChI=1S/C4H6O5S2/c1-2-9-4(5)3-10-11(6,7)8/h2H,1,3H2,(H,6,7,8)
InChIKeyFVBMOSJQJXLJAL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.21
Rot. Bonds4

About 1-ethenoxy-1-oxo-2-sulfosulfanylethane

1-ethenoxy-1-oxo-2-sulfosulfanylethane (PubChem CID 101028872) has the molecular formula C4H6O5S2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-ethenoxy-1-oxo-2-sulfosulfanylethane.

Molecular Properties

Compound Name1-ethenoxy-1-oxo-2-sulfosulfanylethane
PubChem CID101028872
Molecular FormulaC4H6O5S2
Molecular Weight198.22 g/mol
Exact Mass197.97
IUPAC Name1-ethenoxy-1-oxo-2-sulfosulfanylethane
SMILESC=COC(=O)CSS(=O)(=O)O
InChIInChI=1S/C4H6O5S2/c1-2-9-4(5)3-10-11(6,7)8/h2H,1,3H2,(H,6,7,8)
InChIKeyFVBMOSJQJXLJAL-UHFFFAOYSA-N
XLogP0.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethenesulfonic acid;ethenyl acetate
CID 20239941
2-Ethenoxy-2-oxoethanesulfonic acid
CID 21559482
CID 88838699
CID 88838699
Sodium;2-ethenoxy-2-oxoethanesulfonic acid;hydride
CID 173460777
2-Acetyloxyethenesulfonic acid
CID 175287944
Sodium 2-ethenoxy-2-oxoethanesulfonic acid
CID 21559483
Sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane
CID 101028871
2-Acetyloxyethenesulfinic acid
CID 174787395
2-Ethenoxy-2-oxoethanesulfinic acid
CID 175606691

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-1-oxo-2-sulfosulfanylethane?
The IUPAC name of 1-ethenoxy-1-oxo-2-sulfosulfanylethane (CID 101028872) is 1-ethenoxy-1-oxo-2-sulfosulfanylethane.
What is the SMILES notation for 1-ethenoxy-1-oxo-2-sulfosulfanylethane?
The canonical SMILES for 1-ethenoxy-1-oxo-2-sulfosulfanylethane is C=COC(=O)CSS(=O)(=O)O.
What is the InChIKey of 1-ethenoxy-1-oxo-2-sulfosulfanylethane?
The InChIKey is FVBMOSJQJXLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S2/c1-2-9-4(5)3-10-11(6,7)8/h2H,1,3H2,(H,6,7,8).
What are the key properties of 1-ethenoxy-1-oxo-2-sulfosulfanylethane?
1-ethenoxy-1-oxo-2-sulfosulfanylethane has a molecular weight of 198.22 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-1-oxo-2-sulfosulfanylethane is sourced from PubChem (CID 101028872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).