ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate

C8H9FN2O2S — CID 14944016

IUPACethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate
SMILESCCOC(=O)C(F)Sc1ccncn1
InChIInChI=1S/C8H9FN2O2S/c1-2-13-8(12)7(9)14-6-3-4-10-5-11-6/h3-5,7H,2H2,1H3
InChIKeyNYDXSMVLHKRZRW-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate

ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate (PubChem CID 14944016) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate
PubChem CID14944016
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Nameethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate
SMILESCCOC(=O)C(F)Sc1ccncn1
InChIInChI=1S/C8H9FN2O2S/c1-2-13-8(12)7(9)14-6-3-4-10-5-11-6/h3-5,7H,2H2,1H3
InChIKeyNYDXSMVLHKRZRW-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

Ethyl (2-pyrimidinylthio)acetate
CID 6465581
Ethyl (z)-3-(pyrimidine-2-ylthio)acrylate
CID 46702585
4-(Ethylsulfanyl)pyrimidine
CID 45080484
Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
Acetic acid, ((6-(4-morpholinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 3024453
2-[2-(Carbamoylmethylthio)pyrimidin-4-ylthio]acetamide
CID 24321009
Ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylacetate
CID 101901729
Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
2-Methoxy-4-methylsulfanyl-pyrimidine
CID 295924
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate (CID 14944016) is ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate is CCOC(=O)C(F)Sc1ccncn1.
What is the InChIKey of ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate?
The InChIKey is NYDXSMVLHKRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c1-2-13-8(12)7(9)14-6-3-4-10-5-11-6/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-pyrimidin-4-ylsulfanylacetate?
ethyl 2-fluoro-2-pyrimidin-4-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-4-ylsulfanylacetate is sourced from PubChem (CID 14944016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).