4,5-dihydro-1H-imidazol-2-yl sulfate

C3H5N2O4S- — CID 59815399

IUPAC4,5-dihydro-1H-imidazol-2-yl sulfate
SMILESO=S(=O)([O-])OC1=NCCN1
InChIInChI=1S/C3H6N2O4S/c6-10(7,8)9-3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)/p-1
InChIKeyFVQKBRAVOIGALL-UHFFFAOYSA-M
MW165.15 g/mol
LogP-1.58
Rot. Bonds1

About 4,5-dihydro-1H-imidazol-2-yl sulfate

4,5-dihydro-1H-imidazol-2-yl sulfate (PubChem CID 59815399) has the molecular formula C3H5N2O4S- and a molecular weight of 165.15 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-2-yl sulfate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-2-yl sulfate
PubChem CID59815399
Molecular FormulaC3H5N2O4S-
Molecular Weight165.15 g/mol
Exact Mass165.00
IUPAC Name4,5-dihydro-1H-imidazol-2-yl sulfate
SMILESO=S(=O)([O-])OC1=NCCN1
InChIInChI=1S/C3H6N2O4S/c6-10(7,8)9-3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)/p-1
InChIKeyFVQKBRAVOIGALL-UHFFFAOYSA-M
XLogP-1.58
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-2-yl sulfate?
The IUPAC name of 4,5-dihydro-1H-imidazol-2-yl sulfate (CID 59815399) is 4,5-dihydro-1H-imidazol-2-yl sulfate.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-2-yl sulfate?
The canonical SMILES for 4,5-dihydro-1H-imidazol-2-yl sulfate is O=S(=O)([O-])OC1=NCCN1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-2-yl sulfate?
The InChIKey is FVQKBRAVOIGALL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N2O4S/c6-10(7,8)9-3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)/p-1.
What are the key properties of 4,5-dihydro-1H-imidazol-2-yl sulfate?
4,5-dihydro-1H-imidazol-2-yl sulfate has a molecular weight of 165.15 g/mol, XLogP of -1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-2-yl sulfate is sourced from PubChem (CID 59815399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).