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

C8H16N2O4S — CID 175418092

IUPACmethyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole
SMILESCC=CN1C=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/h3-6H,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKYYOYPBLIBTHDD-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.63
Rot. Bonds2

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

methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole (PubChem CID 175418092) 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-1-enyl-2H-imidazole.

Molecular Properties

Compound Namemethyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole
PubChem CID175418092
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole
SMILESCC=CN1C=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/h3-6H,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKYYOYPBLIBTHDD-UHFFFAOYSA-N
XLogP0.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.63
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 methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole?
The IUPAC name of methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole (CID 175418092) is methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole.
What is the SMILES notation for methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole?
The canonical SMILES for methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole is CC=CN1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole?
The InChIKey is KYYOYPBLIBTHDD-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/h3-6H,7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole?
methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole has a molecular weight of 236.29 g/mol, XLogP of 0.63, 2 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-1-enyl-2H-imidazole is sourced from PubChem (CID 175418092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).