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

C9H8ClF3N2O2S — CID 114563018

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

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

ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 114563018) has the molecular formula C9H8ClF3N2O2S and a molecular weight of 300.69 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID114563018
Molecular FormulaC9H8ClF3N2O2S
Molecular Weight300.69 g/mol
Exact Mass299.99
IUPAC Nameethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C9H8ClF3N2O2S/c1-2-17-7(16)4-18-6-3-5(9(11,12)13)14-8(10)15-6/h3H,2,4H2,1H3
InChIKeyIJURWANJGKRVTP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 114563018) is ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is IJURWANJGKRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2S/c1-2-17-7(16)4-18-6-3-5(9(11,12)13)14-8(10)15-6/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[2-chloro-6-(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-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 114563018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).