(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde

C5H5NO3S — CID 54765320

IUPAC(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde
SMILESO=CN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C5H5NO3S/c7-2-6-4(8)1-3(10)5(6)9/h2-3,10H,1H2/t3-/m0/s1
InChIKeyZJRXQFAFPXUTKT-VKHMYHEASA-N
MW159.17 g/mol
LogP-0.80
Rot. Bonds1

About (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde

(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde (PubChem CID 54765320) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde
PubChem CID54765320
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde
SMILESO=CN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C5H5NO3S/c7-2-6-4(8)1-3(10)5(6)9/h2-3,10H,1H2/t3-/m0/s1
InChIKeyZJRXQFAFPXUTKT-VKHMYHEASA-N
XLogP-0.80
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Pyrrolidinedione, 3-mercapto-1-methyl-
CID 21153386
1-Ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 59818988
N-formyl succinimide
CID 14427903
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
(3R)-1-ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 71710893
1-(3-Sulfanylpropyl)pyrrolidine-2,5-dione
CID 20458706
2-(2,5-Dioxopyrrolidin-1-yl)ethanethial
CID 23513246
(R)-1-Acetyl-4-mercaptopyrrolidin-2-one
CID 45086155
(S)-1-Acetyl-4-mercaptopyrrolidin-2-one
CID 45086156

Frequently Asked Questions

What is the IUPAC name of (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde?
The IUPAC name of (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde (CID 54765320) is (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde is O=CN1C(=O)C[C@H](S)C1=O.
What is the InChIKey of (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde?
The InChIKey is ZJRXQFAFPXUTKT-VKHMYHEASA-N. The full InChI is InChI=1S/C5H5NO3S/c7-2-6-4(8)1-3(10)5(6)9/h2-3,10H,1H2/t3-/m0/s1.
What are the key properties of (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde?
(3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde has a molecular weight of 159.17 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,5-dioxo-3-sulfanylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 54765320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).