2-methyl-1H-imidazole;propane-1-sulfonic acid

C7H14N2O3S — CID 174610339

IUPAC2-methyl-1H-imidazole;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.Cc1ncc[nH]1
InChIInChI=1S/C4H6N2.C3H8O3S/c1-4-5-2-3-6-4;1-2-3-7(4,5)6/h2-3H,1H3,(H,5,6);2-3H2,1H3,(H,4,5,6)
InChIKeyCQGWDMCUUCPYSD-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.00
Rot. Bonds2

About 2-methyl-1H-imidazole;propane-1-sulfonic acid

2-methyl-1H-imidazole;propane-1-sulfonic acid (PubChem CID 174610339) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-methyl-1H-imidazole;propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1H-imidazole;propane-1-sulfonic acid
PubChem CID174610339
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-methyl-1H-imidazole;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.Cc1ncc[nH]1
InChIInChI=1S/C4H6N2.C3H8O3S/c1-4-5-2-3-6-4;1-2-3-7(4,5)6/h2-3H,1H3,(H,5,6);2-3H2,1H3,(H,4,5,6)
InChIKeyCQGWDMCUUCPYSD-UHFFFAOYSA-N
XLogP1.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 160603614
CID 160603614
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CID 5255487
formamide;2-methyl-1H-imidazole
CID 172691606
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CID 158893831
CID 121393600
CID 121393600
3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole
CID 87489769
1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-methyl-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-imidazole;propane-1-sulfonic acid?
The IUPAC name of 2-methyl-1H-imidazole;propane-1-sulfonic acid (CID 174610339) is 2-methyl-1H-imidazole;propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1H-imidazole;propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1H-imidazole;propane-1-sulfonic acid is CCCS(=O)(=O)O.Cc1ncc[nH]1.
What is the InChIKey of 2-methyl-1H-imidazole;propane-1-sulfonic acid?
The InChIKey is CQGWDMCUUCPYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H8O3S/c1-4-5-2-3-6-4;1-2-3-7(4,5)6/h2-3H,1H3,(H,5,6);2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-methyl-1H-imidazole;propane-1-sulfonic acid?
2-methyl-1H-imidazole;propane-1-sulfonic acid has a molecular weight of 206.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-imidazole;propane-1-sulfonic acid is sourced from PubChem (CID 174610339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).