1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione

C11H19NO2S — CID 59289440

IUPAC1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
SMILESCCCSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO2S/c1-5-6-15-8-7-9(13)12(10(8)14)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyQVXJRFIFKVOTKB-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.06
Rot. Bonds3

About 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione

1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione (PubChem CID 59289440) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
PubChem CID59289440
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
SMILESCCCSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO2S/c1-5-6-15-8-7-9(13)12(10(8)14)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyQVXJRFIFKVOTKB-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.06
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 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione (CID 59289440) is 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione is CCCSC1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione?
The InChIKey is QVXJRFIFKVOTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-5-6-15-8-7-9(13)12(10(8)14)11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione?
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione has a molecular weight of 229.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 59289440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).