3-methylidene-1-sulfanylpyrrolidine-2,5-dione

C5H5NO2S — CID 144953840

IUPAC3-methylidene-1-sulfanylpyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(S)C1=O
InChIInChI=1S/C5H5NO2S/c1-3-2-4(7)6(9)5(3)8/h9H,1-2H2
InChIKeyXREKTDZEPOELDU-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.15
Rot. Bonds

About 3-methylidene-1-sulfanylpyrrolidine-2,5-dione

3-methylidene-1-sulfanylpyrrolidine-2,5-dione (PubChem CID 144953840) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 3-methylidene-1-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylidene-1-sulfanylpyrrolidine-2,5-dione
PubChem CID144953840
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name3-methylidene-1-sulfanylpyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(S)C1=O
InChIInChI=1S/C5H5NO2S/c1-3-2-4(7)6(9)5(3)8/h9H,1-2H2
InChIKeyXREKTDZEPOELDU-UHFFFAOYSA-N
XLogP0.15
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 3-methylidene-1-sulfanylpyrrolidine-2,5-dione (CID 144953840) is 3-methylidene-1-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylidene-1-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methylidene-1-sulfanylpyrrolidine-2,5-dione is C=C1CC(=O)N(S)C1=O.
What is the InChIKey of 3-methylidene-1-sulfanylpyrrolidine-2,5-dione?
The InChIKey is XREKTDZEPOELDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c1-3-2-4(7)6(9)5(3)8/h9H,1-2H2.
What are the key properties of 3-methylidene-1-sulfanylpyrrolidine-2,5-dione?
3-methylidene-1-sulfanylpyrrolidine-2,5-dione has a molecular weight of 143.17 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 144953840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).