2-(2,5-dioxopyrrolidin-1-yl)ethanethial

C6H7NO2S — CID 23513246

IUPAC2-(2,5-dioxopyrrolidin-1-yl)ethanethial
SMILESO=C1CCC(=O)N1CC=S
InChIInChI=1S/C6H7NO2S/c8-5-1-2-6(9)7(5)3-4-10/h4H,1-3H2
InChIKeyGZPGKUYXSLSEDX-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.14
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-1-yl)ethanethial

2-(2,5-dioxopyrrolidin-1-yl)ethanethial (PubChem CID 23513246) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)ethanethial.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)ethanethial
PubChem CID23513246
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)ethanethial
SMILESO=C1CCC(=O)N1CC=S
InChIInChI=1S/C6H7NO2S/c8-5-1-2-6(9)7(5)3-4-10/h4H,1-3H2
InChIKeyGZPGKUYXSLSEDX-UHFFFAOYSA-N
XLogP0.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Pyrrolidinone, 1-(2-mercaptoethyl)-
CID 83768
1-Methyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 15305425
2,5-Pyrrolidinedione, 3-mercapto-1-methyl-
CID 21153386
1-Ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 59818988
1-(2-Sulfanylethyl)pyrrolidine-2,5-dione
CID 22016357
(1-Methyl-2,5-dioxopyrrolidin-3-yl) thiohypofluorite
CID 155439833
(3S)-1-ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 444870
(3R)-1-methyl-3-sulfanylpyrrolidine-2,5-dione
CID 44631824
(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde
CID 54765320
(3R)-1-ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 71710893
N-succinyl-S-acetylcysteamine
CID 129713559
1-[4-(Dimethyl-lambda4-sulfanylidene)-3-oxobutyl]pyrrolidine-2,5-dione
CID 15315386

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethanethial?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethanethial (CID 23513246) is 2-(2,5-dioxopyrrolidin-1-yl)ethanethial.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)ethanethial?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)ethanethial is O=C1CCC(=O)N1CC=S.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)ethanethial?
The InChIKey is GZPGKUYXSLSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-5-1-2-6(9)7(5)3-4-10/h4H,1-3H2.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)ethanethial?
2-(2,5-dioxopyrrolidin-1-yl)ethanethial has a molecular weight of 157.19 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)ethanethial is sourced from PubChem (CID 23513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).