ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate

C8H9FN2O2S — CID 10608744

IUPACethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate
SMILESCCOC(=O)C(F)Sc1ncccn1
InChIInChI=1S/C8H9FN2O2S/c1-2-13-7(12)6(9)14-8-10-4-3-5-11-8/h3-6H,2H2,1H3
InChIKeyGJMHXUMUKLHOAH-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate

ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate (PubChem CID 10608744) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate
PubChem CID10608744
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Nameethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate
SMILESCCOC(=O)C(F)Sc1ncccn1
InChIInChI=1S/C8H9FN2O2S/c1-2-13-7(12)6(9)14-8-10-4-3-5-11-8/h3-6H,2H2,1H3
InChIKeyGJMHXUMUKLHOAH-UHFFFAOYSA-N
XLogP1.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(Pyrimidin-2-ylthio)acetic acid
CID 581022
2-(Ethylsulfanyl)pyrimidine
CID 12764701
Ethyl (2-pyrimidinylthio)acetate
CID 6465581
Methyl 2-((4-methylpyrimidin-2-yl)thio)acetate
CID 963557
Ethyl 4-[(pyrimidin-2-ylthio)acetyl]piperazine-1-carboxylate
CID 3243036
Ethyl (z)-3-(pyrimidine-2-ylthio)acrylate
CID 46702585
Ethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetate
CID 2824807
Ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylacetate
CID 101901729
Pyrimidine, 2-[(1-methylethyl)thio]-
CID 20275280
Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate (CID 10608744) is ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate is CCOC(=O)C(F)Sc1ncccn1.
What is the InChIKey of ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate?
The InChIKey is GJMHXUMUKLHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c1-2-13-7(12)6(9)14-8-10-4-3-5-11-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate?
ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate has a molecular weight of 216.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate is sourced from PubChem (CID 10608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).