methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate

C8H12N2O4S — CID 59571503

IUPACmethyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate
SMILESCOOSc1nc(C)cn1CC(=O)OC
InChIInChI=1S/C8H12N2O4S/c1-6-4-10(5-7(11)12-2)8(9-6)15-14-13-3/h4H,5H2,1-3H3
InChIKeyKVFIIDLXLLQINI-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.95
Rot. Bonds5

About methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate

methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate (PubChem CID 59571503) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate
PubChem CID59571503
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Namemethyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate
SMILESCOOSc1nc(C)cn1CC(=O)OC
InChIInChI=1S/C8H12N2O4S/c1-6-4-10(5-7(11)12-2)8(9-6)15-14-13-3/h4H,5H2,1-3H3
InChIKeyKVFIIDLXLLQINI-UHFFFAOYSA-N
XLogP0.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate (CID 59571503) is methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate is COOSc1nc(C)cn1CC(=O)OC.
What is the InChIKey of methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate?
The InChIKey is KVFIIDLXLLQINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-6-4-10(5-7(11)12-2)8(9-6)15-14-13-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate?
methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate has a molecular weight of 232.26 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate is sourced from PubChem (CID 59571503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).