methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole

C8H16N2O4S — CID 175510311

IUPACmethyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C7H12N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h3,5-6H,1,4,7H2,2H3;1H3,(H,2,3,4)
InChIKeyFIBOCMCWHMEVJT-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.28
Rot. Bonds3

About methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole

methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole (PubChem CID 175510311) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole.

Molecular Properties

Compound Namemethyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole
PubChem CID175510311
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C7H12N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h3,5-6H,1,4,7H2,2H3;1H3,(H,2,3,4)
InChIKeyFIBOCMCWHMEVJT-UHFFFAOYSA-N
XLogP0.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole?
The IUPAC name of methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole (CID 175510311) is methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole.
What is the SMILES notation for methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole?
The canonical SMILES for methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole is C=CCN1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole?
The InChIKey is FIBOCMCWHMEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h3,5-6H,1,4,7H2,2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole?
methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole has a molecular weight of 236.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole is sourced from PubChem (CID 175510311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).