(2,5-dioxopyrrolidin-1-yl) thiohypochlorite

C4H4ClNO2S — CID 12581366

IUPAC(2,5-dioxopyrrolidin-1-yl) thiohypochlorite
SMILESO=C1CCC(=O)N1SCl
InChIInChI=1S/C4H4ClNO2S/c5-9-6-3(7)1-2-4(6)8/h1-2H2
InChIKeyBKQOLIPCMFNQJM-UHFFFAOYSA-N
MW165.60 g/mol
LogP0.94
Rot. Bonds1

About (2,5-dioxopyrrolidin-1-yl) thiohypochlorite

(2,5-dioxopyrrolidin-1-yl) thiohypochlorite (PubChem CID 12581366) has the molecular formula C4H4ClNO2S and a molecular weight of 165.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) thiohypochlorite.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) thiohypochlorite
PubChem CID12581366
Molecular FormulaC4H4ClNO2S
Molecular Weight165.60 g/mol
Exact Mass164.97
IUPAC Name(2,5-dioxopyrrolidin-1-yl) thiohypochlorite
SMILESO=C1CCC(=O)N1SCl
InChIInChI=1S/C4H4ClNO2S/c5-9-6-3(7)1-2-4(6)8/h1-2H2
InChIKeyBKQOLIPCMFNQJM-UHFFFAOYSA-N
XLogP0.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.60
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) thiohypochlorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) thiohypochlorite?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) thiohypochlorite (CID 12581366) is (2,5-dioxopyrrolidin-1-yl) thiohypochlorite.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) thiohypochlorite?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) thiohypochlorite is O=C1CCC(=O)N1SCl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) thiohypochlorite?
The InChIKey is BKQOLIPCMFNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO2S/c5-9-6-3(7)1-2-4(6)8/h1-2H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) thiohypochlorite?
(2,5-dioxopyrrolidin-1-yl) thiohypochlorite has a molecular weight of 165.60 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) thiohypochlorite is sourced from PubChem (CID 12581366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).