1-(2-sulfanylethyl)pyrrolidine-2,5-dione

C6H9NO2S — CID 22016357

IUPAC1-(2-sulfanylethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCS
InChIInChI=1S/C6H9NO2S/c8-5-1-2-6(9)7(5)3-4-10/h10H,1-4H2
InChIKeyXCGKVQHEVRAQLN-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.07
Rot. Bonds2

About 1-(2-sulfanylethyl)pyrrolidine-2,5-dione

1-(2-sulfanylethyl)pyrrolidine-2,5-dione (PubChem CID 22016357) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-(2-sulfanylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-sulfanylethyl)pyrrolidine-2,5-dione
PubChem CID22016357
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1-(2-sulfanylethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCS
InChIInChI=1S/C6H9NO2S/c8-5-1-2-6(9)7(5)3-4-10/h10H,1-4H2
InChIKeyXCGKVQHEVRAQLN-UHFFFAOYSA-N
XLogP0.07
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(1-Methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
CID 3056964
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-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
(3S)-1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione
CID 154815633
(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione
CID 163410349

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2-sulfanylethyl)pyrrolidine-2,5-dione (CID 22016357) is 1-(2-sulfanylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-sulfanylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-sulfanylethyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCS.
What is the InChIKey of 1-(2-sulfanylethyl)pyrrolidine-2,5-dione?
The InChIKey is XCGKVQHEVRAQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-5-1-2-6(9)7(5)3-4-10/h10H,1-4H2.
What are the key properties of 1-(2-sulfanylethyl)pyrrolidine-2,5-dione?
1-(2-sulfanylethyl)pyrrolidine-2,5-dione has a molecular weight of 159.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 22016357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).