butyl 3-methyl-2H-imidazole-1-sulfonate

C8H16N2O3S — CID 174684803

IUPACbutyl 3-methyl-2H-imidazole-1-sulfonate
SMILESCCCCOS(=O)(=O)N1C=CN(C)C1
InChIInChI=1S/C8H16N2O3S/c1-3-4-7-13-14(11,12)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYTJAZYBOOHPUEJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.72
Rot. Bonds5

About butyl 3-methyl-2H-imidazole-1-sulfonate

butyl 3-methyl-2H-imidazole-1-sulfonate (PubChem CID 174684803) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is butyl 3-methyl-2H-imidazole-1-sulfonate.

Molecular Properties

Compound Namebutyl 3-methyl-2H-imidazole-1-sulfonate
PubChem CID174684803
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Namebutyl 3-methyl-2H-imidazole-1-sulfonate
SMILESCCCCOS(=O)(=O)N1C=CN(C)C1
InChIInChI=1S/C8H16N2O3S/c1-3-4-7-13-14(11,12)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYTJAZYBOOHPUEJ-UHFFFAOYSA-N
XLogP0.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-2H-imidazole-1-sulfonate?
The IUPAC name of butyl 3-methyl-2H-imidazole-1-sulfonate (CID 174684803) is butyl 3-methyl-2H-imidazole-1-sulfonate.
What is the SMILES notation for butyl 3-methyl-2H-imidazole-1-sulfonate?
The canonical SMILES for butyl 3-methyl-2H-imidazole-1-sulfonate is CCCCOS(=O)(=O)N1C=CN(C)C1.
What is the InChIKey of butyl 3-methyl-2H-imidazole-1-sulfonate?
The InChIKey is YTJAZYBOOHPUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-3-4-7-13-14(11,12)10-6-5-9(2)8-10/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of butyl 3-methyl-2H-imidazole-1-sulfonate?
butyl 3-methyl-2H-imidazole-1-sulfonate has a molecular weight of 220.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2H-imidazole-1-sulfonate is sourced from PubChem (CID 174684803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).