(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate

C12H20N2O4S — CID 11323693

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILESCCN(CC)CCSCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H20N2O4S/c1-3-13(4-2)7-8-19-9-12(17)18-14-10(15)5-6-11(14)16/h3-9H2,1-2H3
InChIKeyQMZREFBGXYHKGD-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.67
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate (PubChem CID 11323693) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate
PubChem CID11323693
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILESCCN(CC)CCSCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H20N2O4S/c1-3-13(4-2)7-8-19-9-12(17)18-14-10(15)5-6-11(14)16/h3-9H2,1-2H3
InChIKeyQMZREFBGXYHKGD-UHFFFAOYSA-N
XLogP0.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate (CID 11323693) is (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate is CCN(CC)CCSCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The InChIKey is QMZREFBGXYHKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-13(4-2)7-8-19-9-12(17)18-14-10(15)5-6-11(14)16/h3-9H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate has a molecular weight of 288.37 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-(diethylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 11323693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).