1-(trichloromethylsulfanyl)pyrrole-2,5-dione

C5H2Cl3NO2S — CID 12671034

IUPAC1-(trichloromethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl3NO2S/c6-5(7,8)12-9-3(10)1-2-4(9)11/h1-2H
InChIKeyVUABOEZNXBISGR-UHFFFAOYSA-N
MW246.50 g/mol
LogP1.89
Rot. Bonds1

About 1-(trichloromethylsulfanyl)pyrrole-2,5-dione

1-(trichloromethylsulfanyl)pyrrole-2,5-dione (PubChem CID 12671034) has the molecular formula C5H2Cl3NO2S and a molecular weight of 246.50 g/mol. Its IUPAC name is 1-(trichloromethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(trichloromethylsulfanyl)pyrrole-2,5-dione
PubChem CID12671034
Molecular FormulaC5H2Cl3NO2S
Molecular Weight246.50 g/mol
Exact Mass244.89
IUPAC Name1-(trichloromethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl3NO2S/c6-5(7,8)12-9-3(10)1-2-4(9)11/h1-2H
InChIKeyVUABOEZNXBISGR-UHFFFAOYSA-N
XLogP1.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(trichloromethylsulfanyl)pyrrole-2,5-dione (CID 12671034) is 1-(trichloromethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(trichloromethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(trichloromethylsulfanyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of 1-(trichloromethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is VUABOEZNXBISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl3NO2S/c6-5(7,8)12-9-3(10)1-2-4(9)11/h1-2H.
What are the key properties of 1-(trichloromethylsulfanyl)pyrrole-2,5-dione?
1-(trichloromethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 246.50 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 12671034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).