4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid

C10H18N2O3S — CID 22413881

IUPAC4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
SMILESC=CN1C=CN(CCCCS(=O)(=O)O)C1C
InChIInChI=1S/C10H18N2O3S/c1-3-11-7-8-12(10(11)2)6-4-5-9-16(13,14)15/h3,7-8,10H,1,4-6,9H2,2H3,(H,13,14,15)
InChIKeyJSTKVEPPWIFBRK-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.23
Rot. Bonds6

About 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid

4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid (PubChem CID 22413881) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
PubChem CID22413881
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
SMILESC=CN1C=CN(CCCCS(=O)(=O)O)C1C
InChIInChI=1S/C10H18N2O3S/c1-3-11-7-8-12(10(11)2)6-4-5-9-16(13,14)15/h3,7-8,10H,1,4-6,9H2,2H3,(H,13,14,15)
InChIKeyJSTKVEPPWIFBRK-UHFFFAOYSA-N
XLogP1.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid (CID 22413881) is 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid is C=CN1C=CN(CCCCS(=O)(=O)O)C1C.
What is the InChIKey of 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The InChIKey is JSTKVEPPWIFBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-11-7-8-12(10(11)2)6-4-5-9-16(13,14)15/h3,7-8,10H,1,4-6,9H2,2H3,(H,13,14,15).
What are the key properties of 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid has a molecular weight of 246.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenyl-2-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 22413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).