3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal

C7H9NO3S — CID 166931413

IUPAC3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal
SMILESO=CCCSC1CC(=O)NC1=O
InChIInChI=1S/C7H9NO3S/c9-2-1-3-12-5-4-6(10)8-7(5)11/h2,5H,1,3-4H2,(H,8,10,11)
InChIKeyGDTFELATXUUHIY-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.28
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal

3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal (PubChem CID 166931413) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal
PubChem CID166931413
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal
SMILESO=CCCSC1CC(=O)NC1=O
InChIInChI=1S/C7H9NO3S/c9-2-1-3-12-5-4-6(10)8-7(5)11/h2,5H,1,3-4H2,(H,8,10,11)
InChIKeyGDTFELATXUUHIY-UHFFFAOYSA-N
XLogP-0.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal?
The IUPAC name of 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal (CID 166931413) is 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal is O=CCCSC1CC(=O)NC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal?
The InChIKey is GDTFELATXUUHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c9-2-1-3-12-5-4-6(10)8-7(5)11/h2,5H,1,3-4H2,(H,8,10,11).
What are the key properties of 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal?
3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal has a molecular weight of 187.22 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal is sourced from PubChem (CID 166931413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).