S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate

C8H9NO4S — CID 19036812

IUPACS-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SC(C=O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4S/c1-5(11)14-8(4-10)9-6(12)2-3-7(9)13/h4,8H,2-3H2,1H3
InChIKeyLHSMSJKPVUTEJR-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.06
Rot. Bonds3

About S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate

S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate (PubChem CID 19036812) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate
PubChem CID19036812
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC NameS-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SC(C=O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4S/c1-5(11)14-8(4-10)9-6(12)2-3-7(9)13/h4,8H,2-3H2,1H3
InChIKeyLHSMSJKPVUTEJR-UHFFFAOYSA-N
XLogP-0.06
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate 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-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate (CID 19036812) is S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate is CC(=O)SC(C=O)N1C(=O)CCC1=O.
What is the InChIKey of S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate?
The InChIKey is LHSMSJKPVUTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(11)14-8(4-10)9-6(12)2-3-7(9)13/h4,8H,2-3H2,1H3.
What are the key properties of S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate?
S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate has a molecular weight of 215.23 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 19036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).