3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione

C12H20N2O4S — CID 54914454

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(NCC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-2-4-14-11(15)6-10(12(14)16)13-7-9-3-5-19(17,18)8-9/h9-10,13H,2-8H2,1H3
InChIKeyTWCSMMWSLPSVFA-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.45
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione

3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione (PubChem CID 54914454) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione
PubChem CID54914454
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(NCC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-2-4-14-11(15)6-10(12(14)16)13-7-9-3-5-19(17,18)8-9/h9-10,13H,2-8H2,1H3
InChIKeyTWCSMMWSLPSVFA-UHFFFAOYSA-N
XLogP-0.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione (CID 54914454) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(NCC2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione?
The InChIKey is TWCSMMWSLPSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-4-14-11(15)6-10(12(14)16)13-7-9-3-5-19(17,18)8-9/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione?
3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 54914454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).