ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate

C9H11ClN2O2S — CID 63733729

IUPACethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc(Cl)c1C
InChIInChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-15-9-6(2)8(10)11-5-12-9/h5H,3-4H2,1-2H3
InChIKeySOQXEQPDQBDIGU-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 63733729) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID63733729
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Nameethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc(Cl)c1C
InChIInChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-15-9-6(2)8(10)11-5-12-9/h5H,3-4H2,1-2H3
InChIKeySOQXEQPDQBDIGU-UHFFFAOYSA-N
XLogP2.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate (CID 63733729) is ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc(Cl)c1C.
What is the InChIKey of ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is SOQXEQPDQBDIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-15-9-6(2)8(10)11-5-12-9/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 246.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 63733729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).