3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione

C8H11NO2S — CID 60976681

IUPAC3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione
SMILESCSCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H11NO2S/c1-6-5-7(10)9(8(6)11)3-4-12-2/h5H,3-4H2,1-2H3
InChIKeyXYJYYIGJVKJTRS-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.66
Rot. Bonds3

About 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione

3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione (PubChem CID 60976681) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione
PubChem CID60976681
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione
SMILESCSCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H11NO2S/c1-6-5-7(10)9(8(6)11)3-4-12-2/h5H,3-4H2,1-2H3
InChIKeyXYJYYIGJVKJTRS-UHFFFAOYSA-N
XLogP0.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione (CID 60976681) is 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione is CSCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione?
The InChIKey is XYJYYIGJVKJTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6-5-7(10)9(8(6)11)3-4-12-2/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione?
3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione has a molecular weight of 185.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 60976681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).