methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

C8H6ClF3N2O2S — CID 106768673

IUPACmethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2O2S/c1-16-6(15)3-17-5-2-4(9)13-7(14-5)8(10,11)12/h2H,3H2,1H3
InChIKeyWGXQMCSRFGVMAL-UHFFFAOYSA-N
MW286.66 g/mol
LogP2.41
Rot. Bonds3

About methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106768673) has the molecular formula C8H6ClF3N2O2S and a molecular weight of 286.66 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106768673
Molecular FormulaC8H6ClF3N2O2S
Molecular Weight286.66 g/mol
Exact Mass285.98
IUPAC Namemethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6ClF3N2O2S/c1-16-6(15)3-17-5-2-4(9)13-7(14-5)8(10,11)12/h2H,3H2,1H3
InChIKeyWGXQMCSRFGVMAL-UHFFFAOYSA-N
XLogP2.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
Methyl 3-((2-amino-6-chloropyrimidin-4-yl)thio)propanoate
CID 1484271
Methyl 4-chloro-6-ethylsulfanylpyrimidine-2-carboxylate
CID 134986938
4-Chloro-6-(2-methylpropylsulfanyl)-2-(trifluoromethyl)pyrimidine
CID 106768606
4-Butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106768613
4-Chloro-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768615
4-Tert-butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106768616
4-Chloro-6-propylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768617
4-Chloro-6-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)pyrimidine
CID 106768664
4-Butylsulfanyl-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106768667
2-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
CID 106768668
Methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106768671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106768673) is methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is WGXQMCSRFGVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2S/c1-16-6(15)3-17-5-2-4(9)13-7(14-5)8(10,11)12/h2H,3H2,1H3.
What are the key properties of methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 286.66 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106768673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).