sodium 1-ethylimidazole-4-sulfinate

C5H7N2NaO2S — CID 130906611

IUPACsodium 1-ethylimidazole-4-sulfinate
SMILESCCn1cnc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C5H8N2O2S.Na/c1-2-7-3-5(6-4-7)10(8)9;/h3-4H,2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyQCAFIVPDTJRXJK-UHFFFAOYSA-M
MW182.18 g/mol
LogP-2.86
Rot. Bonds2

About sodium 1-ethylimidazole-4-sulfinate

sodium 1-ethylimidazole-4-sulfinate (PubChem CID 130906611) has the molecular formula C5H7N2NaO2S and a molecular weight of 182.18 g/mol. Its IUPAC name is sodium 1-ethylimidazole-4-sulfinate.

Molecular Properties

Compound Namesodium 1-ethylimidazole-4-sulfinate
PubChem CID130906611
Molecular FormulaC5H7N2NaO2S
Molecular Weight182.18 g/mol
Exact Mass182.01
IUPAC Namesodium 1-ethylimidazole-4-sulfinate
SMILESCCn1cnc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C5H8N2O2S.Na/c1-2-7-3-5(6-4-7)10(8)9;/h3-4H,2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyQCAFIVPDTJRXJK-UHFFFAOYSA-M
XLogP-2.86
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-(2-methylpropyl)imidazole-4-sulfinate
CID 165449295
1-ethylimidazol-4-amine
CID 53403306
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
(1-ethylimidazol-4-yl)-trimethylazanium
CID 174680519
1-ethyl-N-methylimidazol-4-amine
CID 175451151
1-ethyl-4-propan-2-ylimidazole
CID 10057571
sodium 3-ethyl-1-methylpyrazole-4-sulfinate
CID 165450503
1-ethyl-N'-hydroxyimidazole-4-carboximidamide
CID 83872736
sodium 3-bromo-1-ethylpyrazole-5-sulfinate
CID 167715164
2-(1-ethylimidazol-4-yl)-2-methylpropanoic acid
CID 130509294
2-(1-ethylimidazol-4-yl)ethanamine;dihydrochloride
CID 122129869
4-(1-ethylimidazol-4-yl)butanoic acid
CID 83876061

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethylimidazole-4-sulfinate?
The IUPAC name of sodium 1-ethylimidazole-4-sulfinate (CID 130906611) is sodium 1-ethylimidazole-4-sulfinate.
What is the SMILES notation for sodium 1-ethylimidazole-4-sulfinate?
The canonical SMILES for sodium 1-ethylimidazole-4-sulfinate is CCn1cnc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-ethylimidazole-4-sulfinate?
The InChIKey is QCAFIVPDTJRXJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O2S.Na/c1-2-7-3-5(6-4-7)10(8)9;/h3-4H,2H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1-ethylimidazole-4-sulfinate?
sodium 1-ethylimidazole-4-sulfinate has a molecular weight of 182.18 g/mol, XLogP of -2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethylimidazole-4-sulfinate is sourced from PubChem (CID 130906611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).