[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate

C8H9NO5S — CID 87189229

IUPAC[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate
SMILESCC(=O)OSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5S/c1-5(10)14-15-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKeyXRICQUGWKQNRNJ-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.13
Rot. Bonds2

About [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate

[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate (PubChem CID 87189229) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate
PubChem CID87189229
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate
SMILESCC(=O)OSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5S/c1-5(10)14-15-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKeyXRICQUGWKQNRNJ-UHFFFAOYSA-N
XLogP-0.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate?
The IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate (CID 87189229) is [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate.
What is the SMILES notation for [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate?
The canonical SMILES for [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate is CC(=O)OSC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate?
The InChIKey is XRICQUGWKQNRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-5(10)14-15-8(13)4-9-6(11)2-3-7(9)12/h2-4H2,1H3.
What are the key properties of [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate?
[2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate has a molecular weight of 231.23 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrolidin-1-yl)acetyl]sulfanyl acetate is sourced from PubChem (CID 87189229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).