ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate

C8H9ClN2O2S — CID 12617581

IUPACethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)ncn1
InChIInChI=1S/C8H9ClN2O2S/c1-2-13-8(12)4-14-7-3-6(9)10-5-11-7/h3,5H,2,4H2,1H3
InChIKeyWBOOPJMXNGXNSG-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate (PubChem CID 12617581) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate
PubChem CID12617581
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Nameethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)ncn1
InChIInChI=1S/C8H9ClN2O2S/c1-2-13-8(12)4-14-7-3-6(9)10-5-11-7/h3,5H,2,4H2,1H3
InChIKeyWBOOPJMXNGXNSG-UHFFFAOYSA-N
XLogP1.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
Acetic acid, ((6-(4-morpholinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 3024453
4-Chloro-6-(methylsulfanyl)pyrimidine
CID 21813077
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103
Methyl 3-(2-amino-6-chloropyrimidin-4-ylthio)propanoate
CID 1484271
4,6-Bis(ethoxycarbonylmethylthio)pyrimidine
CID 13350612
Methyl 4-chloro-6-ethylsulfanylpyrimidine-2-carboxylate
CID 134986938
Ethyl fluoro(4-pyrimidinylsulfanyl)acetate
CID 14944016
Methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106768671
Methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106768673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate (CID 12617581) is ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1cc(Cl)ncn1.
What is the InChIKey of ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate?
The InChIKey is WBOOPJMXNGXNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-2-13-8(12)4-14-7-3-6(9)10-5-11-7/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate has a molecular weight of 232.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloropyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 12617581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).