1H-imidazol-3-ium;methyl sulfite

C4H8N2O3S — CID 69341581

IUPAC1H-imidazol-3-ium;methyl sulfite
SMILESCOS(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h1-3H,(H,4,5);1H3,(H,2,3)
InChIKeyLMFVUDJHKNOYKJ-UHFFFAOYSA-N
MW164.19 g/mol
LogP-0.74
Rot. Bonds1

About 1H-imidazol-3-ium;methyl sulfite

1H-imidazol-3-ium;methyl sulfite (PubChem CID 69341581) has the molecular formula C4H8N2O3S and a molecular weight of 164.19 g/mol. Its IUPAC name is 1H-imidazol-3-ium;methyl sulfite.

Molecular Properties

Compound Name1H-imidazol-3-ium;methyl sulfite
PubChem CID69341581
Molecular FormulaC4H8N2O3S
Molecular Weight164.19 g/mol
Exact Mass164.03
IUPAC Name1H-imidazol-3-ium;methyl sulfite
SMILESCOS(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h1-3H,(H,4,5);1H3,(H,2,3)
InChIKeyLMFVUDJHKNOYKJ-UHFFFAOYSA-N
XLogP-0.74
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl phosphate;1H-imidazol-3-ium
CID 118692275
cadmium;octakis(1H-imidazol-3-ium);decachloride
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hydrogen carbonate;1H-imidazol-3-ium
CID 68737635
bis(1H-imidazol-3-ium);sulfonatooxy sulfate
CID 87252549
acetamide;1H-imidazol-3-ium;chloride
CID 160967651
zinc methyl sulfite
CID 88792512
magnesium methyl sulfite
CID 88792923
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium
CID 71257721
2-methoxy-5-methylbenzenesulfinate
CID 20648094
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
(2,4-dimethylphenyl) sulfite
CID 57159721
(2-bromo-2-methylpropanoyl) sulfite
CID 175068090

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium;methyl sulfite?
The IUPAC name of 1H-imidazol-3-ium;methyl sulfite (CID 69341581) is 1H-imidazol-3-ium;methyl sulfite.
What is the SMILES notation for 1H-imidazol-3-ium;methyl sulfite?
The canonical SMILES for 1H-imidazol-3-ium;methyl sulfite is COS(=O)[O-].c1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium;methyl sulfite?
The InChIKey is LMFVUDJHKNOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h1-3H,(H,4,5);1H3,(H,2,3).
What are the key properties of 1H-imidazol-3-ium;methyl sulfite?
1H-imidazol-3-ium;methyl sulfite has a molecular weight of 164.19 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium;methyl sulfite is sourced from PubChem (CID 69341581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).