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

C8H9NO5S — CID 87499411

IUPAC(2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESO=C(CS)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5S/c10-5-1-2-6(11)9(5)3-7(12)14-8(13)4-15/h15H,1-4H2
InChIKeyDBMQFAQXENPGRP-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.87
Rot. Bonds3

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

(2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate (PubChem CID 87499411) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Name(2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
PubChem CID87499411
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESO=C(CS)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO5S/c10-5-1-2-6(11)9(5)3-7(12)14-8(13)4-15/h15H,1-4H2
InChIKeyDBMQFAQXENPGRP-UHFFFAOYSA-N
XLogP-0.87
TPSA80.75 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 ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The IUPAC name of (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate (CID 87499411) is (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate.
What is the SMILES notation for (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The canonical SMILES for (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate is O=C(CS)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The InChIKey is DBMQFAQXENPGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c10-5-1-2-6(11)9(5)3-7(12)14-8(13)4-15/h15H,1-4H2.
What are the key properties of (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
(2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate has a molecular weight of 231.23 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylacetyl) 2-(2,5-dioxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 87499411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).