S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate

C8H9NO5S — CID 141166445

IUPACS-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C8H9NO5S/c1-4(10)15-3-6(11)5-2-7(12)9(14)8(5)13/h5,14H,2-3H2,1H3
InChIKeyZCMGHRLAOVZLFG-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.40
Rot. Bonds3

About S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate

S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate (PubChem CID 141166445) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate
PubChem CID141166445
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC NameS-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C8H9NO5S/c1-4(10)15-3-6(11)5-2-7(12)9(14)8(5)13/h5,14H,2-3H2,1H3
InChIKeyZCMGHRLAOVZLFG-UHFFFAOYSA-N
XLogP-0.40
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate (CID 141166445) is S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate?
The InChIKey is ZCMGHRLAOVZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-4(10)15-3-6(11)5-2-7(12)9(14)8(5)13/h5,14H,2-3H2,1H3.
What are the key properties of S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate?
S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate has a molecular weight of 231.23 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 141166445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).