sodium 2-ethenoxy-2-oxoethanethiolate

C4H5NaO2S — CID 87721289

IUPACsodium 2-ethenoxy-2-oxoethanethiolate
SMILESC=COC(=O)C[S-].[Na+]
InChIInChI=1S/C4H6O2S.Na/c1-2-6-4(5)3-7;/h2,7H,1,3H2;/q;+1/p-1
InChIKeyYFEMYDRLIFHDIM-UHFFFAOYSA-M
MW140.14 g/mol
LogP-2.78
Rot. Bonds2

About sodium 2-ethenoxy-2-oxoethanethiolate

sodium 2-ethenoxy-2-oxoethanethiolate (PubChem CID 87721289) has the molecular formula C4H5NaO2S and a molecular weight of 140.14 g/mol. Its IUPAC name is sodium 2-ethenoxy-2-oxoethanethiolate.

Molecular Properties

Compound Namesodium 2-ethenoxy-2-oxoethanethiolate
PubChem CID87721289
Molecular FormulaC4H5NaO2S
Molecular Weight140.14 g/mol
Exact Mass139.99
IUPAC Namesodium 2-ethenoxy-2-oxoethanethiolate
SMILESC=COC(=O)C[S-].[Na+]
InChIInChI=1S/C4H6O2S.Na/c1-2-6-4(5)3-7;/h2,7H,1,3H2;/q;+1/p-1
InChIKeyYFEMYDRLIFHDIM-UHFFFAOYSA-M
XLogP-2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 2-ethenoxy-2-oxoethanethiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57163285
CID 57163285
CID 129878941
CID 129878941
CID 87149945
CID 87149945
CID 88605522
CID 88605522
CID 142746261
CID 142746261
CID 151093628
CID 151093628
CID 152006567
CID 152006567
CID 173144862
CID 173144862
CID 101028871
CID 101028871

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethenoxy-2-oxoethanethiolate?
The IUPAC name of sodium 2-ethenoxy-2-oxoethanethiolate (CID 87721289) is sodium 2-ethenoxy-2-oxoethanethiolate.
What is the SMILES notation for sodium 2-ethenoxy-2-oxoethanethiolate?
The canonical SMILES for sodium 2-ethenoxy-2-oxoethanethiolate is C=COC(=O)C[S-].[Na+].
What is the InChIKey of sodium 2-ethenoxy-2-oxoethanethiolate?
The InChIKey is YFEMYDRLIFHDIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2S.Na/c1-2-6-4(5)3-7;/h2,7H,1,3H2;/q;+1/p-1.
What are the key properties of sodium 2-ethenoxy-2-oxoethanethiolate?
sodium 2-ethenoxy-2-oxoethanethiolate has a molecular weight of 140.14 g/mol, XLogP of -2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethenoxy-2-oxoethanethiolate is sourced from PubChem (CID 87721289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).