1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione

C11H8ClNO2S — CID 134092779

IUPAC1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyVEOOAUICRPPXTD-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.16
Rot. Bonds1

About 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione

1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione (PubChem CID 134092779) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
PubChem CID134092779
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyVEOOAUICRPPXTD-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione (CID 134092779) is 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The InChIKey is VEOOAUICRPPXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2.
What are the key properties of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione has a molecular weight of 253.71 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 134092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).