3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione

C8H13NO2S — CID 20777967

IUPAC3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C8H13NO2S/c1-5(2)9-7(10)4-6(12-3)8(9)11/h5-6H,4H2,1-3H3
InChIKeyJVBWXLKZEOGGLN-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.89
Rot. Bonds2

About 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione

3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 20777967) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID20777967
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C8H13NO2S/c1-5(2)9-7(10)4-6(12-3)8(9)11/h5-6H,4H2,1-3H3
InChIKeyJVBWXLKZEOGGLN-UHFFFAOYSA-N
XLogP0.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.89
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-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione (CID 20777967) is 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione is CSC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is JVBWXLKZEOGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-5(2)9-7(10)4-6(12-3)8(9)11/h5-6H,4H2,1-3H3.
What are the key properties of 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione?
3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 187.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 20777967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).