S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate

C9H11NO4S — CID 22363149

IUPACS-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate
SMILESCC(=O)SC(=O)C(C)N1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-5(9(14)15-6(2)11)10-7(12)3-4-8(10)13/h5H,3-4H2,1-2H3
InChIKeyVULHEOWBAJAIOC-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.33
Rot. Bonds2

About S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate

S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate (PubChem CID 22363149) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate.

Molecular Properties

Compound NameS-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate
PubChem CID22363149
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC NameS-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate
SMILESCC(=O)SC(=O)C(C)N1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-5(9(14)15-6(2)11)10-7(12)3-4-8(10)13/h5H,3-4H2,1-2H3
InChIKeyVULHEOWBAJAIOC-UHFFFAOYSA-N
XLogP0.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate 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 S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate?
The IUPAC name of S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate (CID 22363149) is S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate.
What is the SMILES notation for S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate?
The canonical SMILES for S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate is CC(=O)SC(=O)C(C)N1C(=O)CCC1=O.
What is the InChIKey of S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate?
The InChIKey is VULHEOWBAJAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5(9(14)15-6(2)11)10-7(12)3-4-8(10)13/h5H,3-4H2,1-2H3.
What are the key properties of S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate?
S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate has a molecular weight of 229.26 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-acetyl 2-(2,5-dioxopyrrolidin-1-yl)propanethioate is sourced from PubChem (CID 22363149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).