4,5-dihydroimidazol-1-yl sulfite

C3H5N2O3S- — CID 57100492

IUPAC4,5-dihydroimidazol-1-yl sulfite
SMILESO=S([O-])ON1C=NCC1
InChIInChI=1S/C3H6N2O3S/c6-9(7)8-5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1
InChIKeyAUTZMVSGZTUGDC-UHFFFAOYSA-M
MW149.15 g/mol
LogP-0.94
Rot. Bonds2

About 4,5-dihydroimidazol-1-yl sulfite

4,5-dihydroimidazol-1-yl sulfite (PubChem CID 57100492) has the molecular formula C3H5N2O3S- and a molecular weight of 149.15 g/mol. Its IUPAC name is 4,5-dihydroimidazol-1-yl sulfite.

Molecular Properties

Compound Name4,5-dihydroimidazol-1-yl sulfite
PubChem CID57100492
Molecular FormulaC3H5N2O3S-
Molecular Weight149.15 g/mol
Exact Mass149.00
IUPAC Name4,5-dihydroimidazol-1-yl sulfite
SMILESO=S([O-])ON1C=NCC1
InChIInChI=1S/C3H6N2O3S/c6-9(7)8-5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1
InChIKeyAUTZMVSGZTUGDC-UHFFFAOYSA-M
XLogP-0.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-dihydroimidazol-1-yl sulfite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroimidazol-1-yl sulfite?
The IUPAC name of 4,5-dihydroimidazol-1-yl sulfite (CID 57100492) is 4,5-dihydroimidazol-1-yl sulfite.
What is the SMILES notation for 4,5-dihydroimidazol-1-yl sulfite?
The canonical SMILES for 4,5-dihydroimidazol-1-yl sulfite is O=S([O-])ON1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazol-1-yl sulfite?
The InChIKey is AUTZMVSGZTUGDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N2O3S/c6-9(7)8-5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1.
What are the key properties of 4,5-dihydroimidazol-1-yl sulfite?
4,5-dihydroimidazol-1-yl sulfite has a molecular weight of 149.15 g/mol, XLogP of -0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazol-1-yl sulfite is sourced from PubChem (CID 57100492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).