1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione

C4H5NO3S — CID 141060710

IUPAC1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione
SMILESO=C1CCC(=O)[N+]1(O)[S-]
InChIInChI=1S/C4H5NO3S/c6-3-1-2-4(7)5(3,8)9/h8H,1-2H2
InChIKeyLJBTYXJTDNLPHF-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.50
Rot. Bonds

About 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione

1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione (PubChem CID 141060710) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione
PubChem CID141060710
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione
SMILESO=C1CCC(=O)[N+]1(O)[S-]
InChIInChI=1S/C4H5NO3S/c6-3-1-2-4(7)5(3,8)9/h8H,1-2H2
InChIKeyLJBTYXJTDNLPHF-UHFFFAOYSA-N
XLogP-0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione (CID 141060710) is 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione is O=C1CCC(=O)[N+]1(O)[S-].
What is the InChIKey of 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione?
The InChIKey is LJBTYXJTDNLPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c6-3-1-2-4(7)5(3,8)9/h8H,1-2H2.
What are the key properties of 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione?
1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione has a molecular weight of 147.16 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-sulfidopyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 141060710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).