ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate

C8H9NO4S — CID 87711758

IUPACethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCC(=S)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4S/c1-5(14)13-8(12)4-9-6(10)2-3-7(9)11/h2-4H2,1H3
InChIKeyBBSSQDHDPNYDNE-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.03
Rot. Bonds2

About ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate

ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate (PubChem CID 87711758) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
PubChem CID87711758
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Nameethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCC(=S)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4S/c1-5(14)13-8(12)4-9-6(10)2-3-7(9)11/h2-4H2,1H3
InChIKeyBBSSQDHDPNYDNE-UHFFFAOYSA-N
XLogP0.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The IUPAC name of ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate (CID 87711758) is ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate.
What is the SMILES notation for ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The canonical SMILES for ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate is CC(=S)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The InChIKey is BBSSQDHDPNYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(14)13-8(12)4-9-6(10)2-3-7(9)11/h2-4H2,1H3.
What are the key properties of ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate?
ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate has a molecular weight of 215.23 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioyl 2-(2,5-dioxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 87711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).