ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate

C8H13FN2O2S — CID 175049783

IUPACethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate
SMILESCCOC(=O)CN1C=CN(C)C1(F)S
InChIInChI=1S/C8H13FN2O2S/c1-3-13-7(12)6-11-5-4-10(2)8(11,9)14/h4-5,14H,3,6H2,1-2H3
InChIKeyBMVSOJLISYFTRR-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.78
Rot. Bonds3

About ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate

ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate (PubChem CID 175049783) has the molecular formula C8H13FN2O2S and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate
PubChem CID175049783
Molecular FormulaC8H13FN2O2S
Molecular Weight220.27 g/mol
Exact Mass220.07
IUPAC Nameethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate
SMILESCCOC(=O)CN1C=CN(C)C1(F)S
InChIInChI=1S/C8H13FN2O2S/c1-3-13-7(12)6-11-5-4-10(2)8(11,9)14/h4-5,14H,3,6H2,1-2H3
InChIKeyBMVSOJLISYFTRR-UHFFFAOYSA-N
XLogP0.78
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate (CID 175049783) is ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate is CCOC(=O)CN1C=CN(C)C1(F)S.
What is the InChIKey of ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate?
The InChIKey is BMVSOJLISYFTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O2S/c1-3-13-7(12)6-11-5-4-10(2)8(11,9)14/h4-5,14H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate?
ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate has a molecular weight of 220.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-3-methyl-2-sulfanylimidazol-1-yl)acetate is sourced from PubChem (CID 175049783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).