ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole

C8H18N2O4S — CID 173038368

IUPACethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
SMILESCCN1C=CN(C)C1.CCOS(=O)(=O)O
InChIInChI=1S/C6H12N2.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h4-5H,3,6H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyXDZAFZVZTAGZHI-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.51
Rot. Bonds3

About ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole

ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole (PubChem CID 173038368) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Nameethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
PubChem CID173038368
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Nameethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
SMILESCCN1C=CN(C)C1.CCOS(=O)(=O)O
InChIInChI=1S/C6H12N2.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h4-5H,3,6H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyXDZAFZVZTAGZHI-UHFFFAOYSA-N
XLogP0.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The IUPAC name of ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole (CID 173038368) is ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole.
What is the SMILES notation for ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The canonical SMILES for ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole is CCN1C=CN(C)C1.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The InChIKey is XDZAFZVZTAGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h4-5H,3,6H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole has a molecular weight of 238.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole is sourced from PubChem (CID 173038368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).