(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate

C13H11NO5S2 — CID 88940523

IUPAC(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
SMILESO=C(CSC(=O)c1ccccc1)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C13H11NO5S2/c15-10-6-9(20)12(17)14(10)19-11(16)7-21-13(18)8-4-2-1-3-5-8/h1-5,9,20H,6-7H2
InChIKeyXHZCFDANYBZYPS-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.08
Rot. Bonds4

About (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate

(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate (PubChem CID 88940523) has the molecular formula C13H11NO5S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate.

Molecular Properties

Compound Name(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
PubChem CID88940523
Molecular FormulaC13H11NO5S2
Molecular Weight325.37 g/mol
Exact Mass325.01
IUPAC Name(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
SMILESO=C(CSC(=O)c1ccccc1)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C13H11NO5S2/c15-10-6-9(20)12(17)14(10)19-11(16)7-21-13(18)8-4-2-1-3-5-8/h1-5,9,20H,6-7H2
InChIKeyXHZCFDANYBZYPS-UHFFFAOYSA-N
XLogP1.08
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate?
The IUPAC name of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate (CID 88940523) is (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate.
What is the SMILES notation for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate?
The canonical SMILES for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate is O=C(CSC(=O)c1ccccc1)ON1C(=O)CC(S)C1=O.
What is the InChIKey of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate?
The InChIKey is XHZCFDANYBZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S2/c15-10-6-9(20)12(17)14(10)19-11(16)7-21-13(18)8-4-2-1-3-5-8/h1-5,9,20H,6-7H2.
What are the key properties of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate?
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate has a molecular weight of 325.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate is sourced from PubChem (CID 88940523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).