O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate

C9H11NO4S — CID 11977600

IUPACO-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate
SMILESCC(=O)CCC(=S)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h2-5H2,1H3
InChIKeyLPKJGFHUEKLJAD-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.76
Rot. Bonds4

About O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate

O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate (PubChem CID 11977600) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate.

Molecular Properties

Compound NameO-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate
PubChem CID11977600
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC NameO-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate
SMILESCC(=O)CCC(=S)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h2-5H2,1H3
InChIKeyLPKJGFHUEKLJAD-UHFFFAOYSA-N
XLogP0.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
CID 167636990
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;propane
CID 144633595
(2,5-dioxopyrrolidin-1-yl) hydrogen carbonate;ethane-1,2-diol
CID 87408657
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285

Frequently Asked Questions

What is the IUPAC name of O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate?
The IUPAC name of O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate (CID 11977600) is O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate.
What is the SMILES notation for O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate?
The canonical SMILES for O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate is CC(=O)CCC(=S)ON1C(=O)CCC1=O.
What is the InChIKey of O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate?
The InChIKey is LPKJGFHUEKLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h2-5H2,1H3.
What are the key properties of O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate?
O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate has a molecular weight of 229.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate is sourced from PubChem (CID 11977600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).