2,5-dioxopyrrolidine-1-carbodithioic acid

C5H5NO2S2 — CID 10552626

IUPAC2,5-dioxopyrrolidine-1-carbodithioic acid
SMILESO=C1CCC(=O)N1C(=S)S
InChIInChI=1S/C5H5NO2S2/c7-3-1-2-4(8)6(3)5(9)10/h1-2H2,(H,9,10)
InChIKeyXYQYGPCOEVZSKB-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.35
Rot. Bonds

About 2,5-dioxopyrrolidine-1-carbodithioic acid

2,5-dioxopyrrolidine-1-carbodithioic acid (PubChem CID 10552626) has the molecular formula C5H5NO2S2 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2,5-dioxopyrrolidine-1-carbodithioic acid.

Molecular Properties

Compound Name2,5-dioxopyrrolidine-1-carbodithioic acid
PubChem CID10552626
Molecular FormulaC5H5NO2S2
Molecular Weight175.23 g/mol
Exact Mass174.98
IUPAC Name2,5-dioxopyrrolidine-1-carbodithioic acid
SMILESO=C1CCC(=O)N1C(=S)S
InChIInChI=1S/C5H5NO2S2/c7-3-1-2-4(8)6(3)5(9)10/h1-2H2,(H,9,10)
InChIKeyXYQYGPCOEVZSKB-UHFFFAOYSA-N
XLogP0.35
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxopyrrolidine-1-carbodithioic acid?
The IUPAC name of 2,5-dioxopyrrolidine-1-carbodithioic acid (CID 10552626) is 2,5-dioxopyrrolidine-1-carbodithioic acid.
What is the SMILES notation for 2,5-dioxopyrrolidine-1-carbodithioic acid?
The canonical SMILES for 2,5-dioxopyrrolidine-1-carbodithioic acid is O=C1CCC(=O)N1C(=S)S.
What is the InChIKey of 2,5-dioxopyrrolidine-1-carbodithioic acid?
The InChIKey is XYQYGPCOEVZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S2/c7-3-1-2-4(8)6(3)5(9)10/h1-2H2,(H,9,10).
What are the key properties of 2,5-dioxopyrrolidine-1-carbodithioic acid?
2,5-dioxopyrrolidine-1-carbodithioic acid has a molecular weight of 175.23 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopyrrolidine-1-carbodithioic acid is sourced from PubChem (CID 10552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).