3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium

C7H13N2O2S+ — CID 23588879

IUPAC3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium
SMILESCC(C)S(=O)(=O)c1c[n+](C)c[nH]1
InChIInChI=1S/C7H12N2O2S/c1-6(2)12(10,11)7-4-9(3)5-8-7/h4-6H,1-3H3/p+1
InChIKeyVWBWDDYMERDSKT-UHFFFAOYSA-O
MW189.26 g/mol
LogP0.02
Rot. Bonds2

About 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium

3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium (PubChem CID 23588879) has the molecular formula C7H13N2O2S+ and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium
PubChem CID23588879
Molecular FormulaC7H13N2O2S+
Molecular Weight189.26 g/mol
Exact Mass189.07
IUPAC Name3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium
SMILESCC(C)S(=O)(=O)c1c[n+](C)c[nH]1
InChIInChI=1S/C7H12N2O2S/c1-6(2)12(10,11)7-4-9(3)5-8-7/h4-6H,1-3H3/p+1
InChIKeyVWBWDDYMERDSKT-UHFFFAOYSA-O
XLogP0.02
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium (CID 23588879) is 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium is CC(C)S(=O)(=O)c1c[n+](C)c[nH]1.
What is the InChIKey of 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium?
The InChIKey is VWBWDDYMERDSKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O2S/c1-6(2)12(10,11)7-4-9(3)5-8-7/h4-6H,1-3H3/p+1.
What are the key properties of 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium?
3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium has a molecular weight of 189.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium is sourced from PubChem (CID 23588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).