4,5-dihydro-1H-imidazol-1-ium;methyl sulfite

C4H10N2O3S — CID 19882038

IUPAC4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
SMILESC1=NCC[NH2+]1.COS(=O)[O-]
InChIInChI=1S/C3H6N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h3H,1-2H2,(H,4,5);1H3,(H,2,3)
InChIKeyCWGMXBRDJYQMBA-UHFFFAOYSA-N
MW166.20 g/mol
LogP-1.98
Rot. Bonds1

About 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite

4,5-dihydro-1H-imidazol-1-ium;methyl sulfite (PubChem CID 19882038) has the molecular formula C4H10N2O3S and a molecular weight of 166.20 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
PubChem CID19882038
Molecular FormulaC4H10N2O3S
Molecular Weight166.20 g/mol
Exact Mass166.04
IUPAC Name4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
SMILESC1=NCC[NH2+]1.COS(=O)[O-]
InChIInChI=1S/C3H6N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h3H,1-2H2,(H,4,5);1H3,(H,2,3)
InChIKeyCWGMXBRDJYQMBA-UHFFFAOYSA-N
XLogP-1.98
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4,5-dihydro-1H-imidazole
CID 323188
Imidazolinium methyl sulfate
CID 57451944
4,5-dihydro-1H-imidazole;methoxymethane
CID 19706349
4,5-dihydro-1H-imidazol-1-ium;ethyl sulfate
CID 21664330
4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
4,5-Dihydro-2-methoxy-1H-imidazole-4,5-d4
CID 45039028
4,5-dihydro-1H-imidazole;methanol
CID 70025315
4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
CID 87073817
diethyl sulfate;4,5-dihydro-1H-imidazole
CID 87481147
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
1,4,5-Trideuterio-2-(deuteriomethoxy)-4,5-dihydroimidazole
CID 87577131
2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine;methyl sulfate
CID 88161668

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite (CID 19882038) is 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite is C1=NCC[NH2+]1.COS(=O)[O-].
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite?
The InChIKey is CWGMXBRDJYQMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.CH4O3S/c1-2-5-3-4-1;1-4-5(2)3/h3H,1-2H2,(H,4,5);1H3,(H,2,3).
What are the key properties of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite?
4,5-dihydro-1H-imidazol-1-ium;methyl sulfite has a molecular weight of 166.20 g/mol, XLogP of -1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfite is sourced from PubChem (CID 19882038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).