propanoic acid;1-sulfanylpyrrolidine-2,5-dione

C7H11NO4S — CID 175358439

IUPACpropanoic acid;1-sulfanylpyrrolidine-2,5-dione
SMILESCCC(=O)O.O=C1CCC(=O)N1S
InChIInChI=1S/C4H5NO2S.C3H6O2/c6-3-1-2-4(7)5(3)8;1-2-3(4)5/h8H,1-2H2;2H2,1H3,(H,4,5)
InChIKeyFHCQGJBMYWGZQE-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.46
Rot. Bonds1

About propanoic acid;1-sulfanylpyrrolidine-2,5-dione

propanoic acid;1-sulfanylpyrrolidine-2,5-dione (PubChem CID 175358439) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is propanoic acid;1-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Namepropanoic acid;1-sulfanylpyrrolidine-2,5-dione
PubChem CID175358439
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Namepropanoic acid;1-sulfanylpyrrolidine-2,5-dione
SMILESCCC(=O)O.O=C1CCC(=O)N1S
InChIInChI=1S/C4H5NO2S.C3H6O2/c6-3-1-2-4(7)5(3)8;1-2-3(4)5/h8H,1-2H2;2H2,1H3,(H,4,5)
InChIKeyFHCQGJBMYWGZQE-UHFFFAOYSA-N
XLogP0.46
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87066971
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CID 173234599
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CID 87391840
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Frequently Asked Questions

What is the IUPAC name of propanoic acid;1-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of propanoic acid;1-sulfanylpyrrolidine-2,5-dione (CID 175358439) is propanoic acid;1-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for propanoic acid;1-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for propanoic acid;1-sulfanylpyrrolidine-2,5-dione is CCC(=O)O.O=C1CCC(=O)N1S.
What is the InChIKey of propanoic acid;1-sulfanylpyrrolidine-2,5-dione?
The InChIKey is FHCQGJBMYWGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S.C3H6O2/c6-3-1-2-4(7)5(3)8;1-2-3(4)5/h8H,1-2H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1-sulfanylpyrrolidine-2,5-dione?
propanoic acid;1-sulfanylpyrrolidine-2,5-dione has a molecular weight of 205.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 175358439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).