4,5-dihydroimidazole-1-sulfinate

C3H5N2O2S- — CID 57097838

IUPAC4,5-dihydroimidazole-1-sulfinate
SMILESO=S([O-])N1C=NCC1
InChIInChI=1S/C3H6N2O2S/c6-8(7)5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1
InChIKeyQDMGRTIFVOZQKB-UHFFFAOYSA-M
MW133.15 g/mol
LogP-0.88
Rot. Bonds1

About 4,5-dihydroimidazole-1-sulfinate

4,5-dihydroimidazole-1-sulfinate (PubChem CID 57097838) has the molecular formula C3H5N2O2S- and a molecular weight of 133.15 g/mol. Its IUPAC name is 4,5-dihydroimidazole-1-sulfinate.

Molecular Properties

Compound Name4,5-dihydroimidazole-1-sulfinate
PubChem CID57097838
Molecular FormulaC3H5N2O2S-
Molecular Weight133.15 g/mol
Exact Mass133.01
IUPAC Name4,5-dihydroimidazole-1-sulfinate
SMILESO=S([O-])N1C=NCC1
InChIInChI=1S/C3H6N2O2S/c6-8(7)5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1
InChIKeyQDMGRTIFVOZQKB-UHFFFAOYSA-M
XLogP-0.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-dihydroimidazole-1-sulfinate 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-dihydroimidazole-1-sulfinate?
The IUPAC name of 4,5-dihydroimidazole-1-sulfinate (CID 57097838) is 4,5-dihydroimidazole-1-sulfinate.
What is the SMILES notation for 4,5-dihydroimidazole-1-sulfinate?
The canonical SMILES for 4,5-dihydroimidazole-1-sulfinate is O=S([O-])N1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazole-1-sulfinate?
The InChIKey is QDMGRTIFVOZQKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N2O2S/c6-8(7)5-2-1-4-3-5/h3H,1-2H2,(H,6,7)/p-1.
What are the key properties of 4,5-dihydroimidazole-1-sulfinate?
4,5-dihydroimidazole-1-sulfinate has a molecular weight of 133.15 g/mol, XLogP of -0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazole-1-sulfinate is sourced from PubChem (CID 57097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).