3-methyl-2-sulfonyl-1H-imidazole

C4H6N2O2S — CID 88638469

IUPAC3-methyl-2-sulfonyl-1H-imidazole
SMILESCn1cc[nH]c1=S(=O)=O
InChIInChI=1S/C4H6N2O2S/c1-6-3-2-5-4(6)9(7)8/h2-3,5H,1H3
InChIKeyFOZHCTILKGHNNL-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.24
Rot. Bonds

About 3-methyl-2-sulfonyl-1H-imidazole

3-methyl-2-sulfonyl-1H-imidazole (PubChem CID 88638469) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 3-methyl-2-sulfonyl-1H-imidazole.

Molecular Properties

Compound Name3-methyl-2-sulfonyl-1H-imidazole
PubChem CID88638469
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name3-methyl-2-sulfonyl-1H-imidazole
SMILESCn1cc[nH]c1=S(=O)=O
InChIInChI=1S/C4H6N2O2S/c1-6-3-2-5-4(6)9(7)8/h2-3,5H,1H3
InChIKeyFOZHCTILKGHNNL-UHFFFAOYSA-N
XLogP-0.24
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfonyl-1H-imidazole?
The IUPAC name of 3-methyl-2-sulfonyl-1H-imidazole (CID 88638469) is 3-methyl-2-sulfonyl-1H-imidazole.
What is the SMILES notation for 3-methyl-2-sulfonyl-1H-imidazole?
The canonical SMILES for 3-methyl-2-sulfonyl-1H-imidazole is Cn1cc[nH]c1=S(=O)=O.
What is the InChIKey of 3-methyl-2-sulfonyl-1H-imidazole?
The InChIKey is FOZHCTILKGHNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c1-6-3-2-5-4(6)9(7)8/h2-3,5H,1H3.
What are the key properties of 3-methyl-2-sulfonyl-1H-imidazole?
3-methyl-2-sulfonyl-1H-imidazole has a molecular weight of 146.17 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfonyl-1H-imidazole is sourced from PubChem (CID 88638469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).