ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate

C7H9FN2O2S — CID 107778954

IUPACethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)Sc1ncc[nH]1
InChIInChI=1S/C7H9FN2O2S/c1-2-12-6(11)5(8)13-7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyLJWBXQYXZFTZLT-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate

ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate (PubChem CID 107778954) has the molecular formula C7H9FN2O2S and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
PubChem CID107778954
Molecular FormulaC7H9FN2O2S
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Nameethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)Sc1ncc[nH]1
InChIInChI=1S/C7H9FN2O2S/c1-2-12-6(11)5(8)13-7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyLJWBXQYXZFTZLT-UHFFFAOYSA-N
XLogP1.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate (CID 107778954) is ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate is CCOC(=O)C(F)Sc1ncc[nH]1.
What is the InChIKey of ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The InChIKey is LJWBXQYXZFTZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2S/c1-2-12-6(11)5(8)13-7-9-3-4-10-7/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate has a molecular weight of 204.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 107778954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).