1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one

C12H19NO4S — CID 91402199

IUPAC1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one
SMILESCC(C)=O.CCN1C(=O)CC(SCC(C)=O)C1=O
InChIInChI=1S/C9H13NO3S.C3H6O/c1-3-10-8(12)4-7(9(10)13)14-5-6(2)11;1-3(2)4/h7H,3-5H2,1-2H3;1-2H3
InChIKeyHKAXTFMYTMRABD-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.05
Rot. Bonds4

About 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one

1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one (PubChem CID 91402199) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one
PubChem CID91402199
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one
SMILESCC(C)=O.CCN1C(=O)CC(SCC(C)=O)C1=O
InChIInChI=1S/C9H13NO3S.C3H6O/c1-3-10-8(12)4-7(9(10)13)14-5-6(2)11;1-3(2)4/h7H,3-5H2,1-2H3;1-2H3
InChIKeyHKAXTFMYTMRABD-UHFFFAOYSA-N
XLogP1.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.05
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 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one?
The IUPAC name of 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one (CID 91402199) is 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one.
What is the SMILES notation for 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one?
The canonical SMILES for 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one is CC(C)=O.CCN1C(=O)CC(SCC(C)=O)C1=O.
What is the InChIKey of 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one?
The InChIKey is HKAXTFMYTMRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S.C3H6O/c1-3-10-8(12)4-7(9(10)13)14-5-6(2)11;1-3(2)4/h7H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one?
1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one has a molecular weight of 273.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;propan-2-one is sourced from PubChem (CID 91402199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).