2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde

C10H13NO4S — CID 161245769

IUPAC2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
SMILESCCC(=O)CN1C(=O)CC(SCC=O)C1=O
InChIInChI=1S/C10H13NO4S/c1-2-7(13)6-11-9(14)5-8(10(11)15)16-4-3-12/h3,8H,2,4-6H2,1H3
InChIKeyYRJLMJYWKYFRFN-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.03
Rot. Bonds6

About 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde

2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde (PubChem CID 161245769) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
PubChem CID161245769
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
SMILESCCC(=O)CN1C(=O)CC(SCC=O)C1=O
InChIInChI=1S/C10H13NO4S/c1-2-7(13)6-11-9(14)5-8(10(11)15)16-4-3-12/h3,8H,2,4-6H2,1H3
InChIKeyYRJLMJYWKYFRFN-UHFFFAOYSA-N
XLogP0.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde;(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;ethene;hydroxylamine;methanamine;1-(2-oxobutyl)pyrrole-2,5-dione;2-(2-oxopropylsulfanyl)acetaldehyde;2-sulfanylacetaldehyde
CID 161245768
2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
CID 157228367
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
CID 157136777
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834929

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde?
The IUPAC name of 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde (CID 161245769) is 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde?
The canonical SMILES for 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde is CCC(=O)CN1C(=O)CC(SCC=O)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde?
The InChIKey is YRJLMJYWKYFRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-7(13)6-11-9(14)5-8(10(11)15)16-4-3-12/h3,8H,2,4-6H2,1H3.
What are the key properties of 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde?
2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde has a molecular weight of 243.28 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde is sourced from PubChem (CID 161245769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).