3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate

C8H15NO4S2 — CID 10777269

IUPAC3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1ccsc1C
InChIInChI=1S/C6H10NS.C2H6O4S/c1-3-7-4-5-8-6(7)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyRWDZQGSPOAAIRR-UHFFFAOYSA-M
MW253.34 g/mol
LogP0.85
Rot. Bonds3

About 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate

3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate (PubChem CID 10777269) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate
PubChem CID10777269
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1ccsc1C
InChIInChI=1S/C6H10NS.C2H6O4S/c1-3-7-4-5-8-6(7)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyRWDZQGSPOAAIRR-UHFFFAOYSA-M
XLogP0.85
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate?
The IUPAC name of 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate (CID 10777269) is 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate.
What is the SMILES notation for 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate?
The canonical SMILES for 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[n+]1ccsc1C.
What is the InChIKey of 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate?
The InChIKey is RWDZQGSPOAAIRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10NS.C2H6O4S/c1-3-7-4-5-8-6(7)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate?
3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate has a molecular weight of 253.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1,3-thiazol-3-ium;ethyl sulfate is sourced from PubChem (CID 10777269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).