3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione

C12H20N2O2S — CID 66290545

IUPAC3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(SCC2CNC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-3-8(2)14-11(15)4-10(12(14)16)17-7-9-5-13-6-9/h8-10,13H,3-7H2,1-2H3
InChIKeyZNOYOQNWIFXPDN-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds5

About 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione

3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione (PubChem CID 66290545) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione
PubChem CID66290545
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(SCC2CNC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-3-8(2)14-11(15)4-10(12(14)16)17-7-9-5-13-6-9/h8-10,13H,3-7H2,1-2H3
InChIKeyZNOYOQNWIFXPDN-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione (CID 66290545) is 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(SCC2CNC2)C1=O.
What is the InChIKey of 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione?
The InChIKey is ZNOYOQNWIFXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-8(2)14-11(15)4-10(12(14)16)17-7-9-5-13-6-9/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione?
3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione has a molecular weight of 256.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethylsulfanyl)-1-butan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 66290545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).