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

C9H8ClF3N2O2S — CID 106768675

IUPACethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8ClF3N2O2S/c1-2-17-7(16)4-18-6-3-5(10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3
InChIKeyNPCCUJFJZRODHS-UHFFFAOYSA-N
MW300.69 g/mol
LogP2.80
Rot. Bonds4

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

ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106768675) has the molecular formula C9H8ClF3N2O2S and a molecular weight of 300.69 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106768675
Molecular FormulaC9H8ClF3N2O2S
Molecular Weight300.69 g/mol
Exact Mass299.99
IUPAC Nameethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8ClF3N2O2S/c1-2-17-7(16)4-18-6-3-5(10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3
InChIKeyNPCCUJFJZRODHS-UHFFFAOYSA-N
XLogP2.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
Methyl 3-(2-amino-6-chloropyrimidin-4-ylthio)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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106768675) is ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is NPCCUJFJZRODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2S/c1-2-17-7(16)4-18-6-3-5(10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 300.69 g/mol, XLogP of 2.80, 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-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106768675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).