(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate

C9H13NO4S — CID 166731682

IUPAC(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C9H13NO4S/c1-5(2)15-7-4-8(12)10(9(7)13)14-6(3)11/h5,7H,4H2,1-3H3
InChIKeySZPPAGFQJBUAJE-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.73
Rot. Bonds3

About (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate (PubChem CID 166731682) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
PubChem CID166731682
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C9H13NO4S/c1-5(2)15-7-4-8(12)10(9(7)13)14-6(3)11/h5,7H,4H2,1-3H3
InChIKeySZPPAGFQJBUAJE-UHFFFAOYSA-N
XLogP0.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate?
The IUPAC name of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate (CID 166731682) is (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate.
What is the SMILES notation for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate?
The canonical SMILES for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate is CC(=O)ON1C(=O)CC(SC(C)C)C1=O.
What is the InChIKey of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate?
The InChIKey is SZPPAGFQJBUAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-5(2)15-7-4-8(12)10(9(7)13)14-6(3)11/h5,7H,4H2,1-3H3.
What are the key properties of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate?
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate has a molecular weight of 231.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate is sourced from PubChem (CID 166731682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).