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

C11H12ClF3N2O2S — CID 106768777

IUPACtert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H12ClF3N2O2S/c1-10(2,3)19-8(18)5-20-7-4-6(12)16-9(17-7)11(13,14)15/h4H,5H2,1-3H3
InChIKeyGXEAMRNJCGJWIY-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.58
Rot. Bonds3

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

tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106768777) has the molecular formula C11H12ClF3N2O2S and a molecular weight of 328.74 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106768777
Molecular FormulaC11H12ClF3N2O2S
Molecular Weight328.74 g/mol
Exact Mass328.03
IUPAC Nametert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H12ClF3N2O2S/c1-10(2,3)19-8(18)5-20-7-4-6(12)16-9(17-7)11(13,14)15/h4H,5H2,1-3H3
InChIKeyGXEAMRNJCGJWIY-UHFFFAOYSA-N
XLogP3.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106768777) is tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is GXEAMRNJCGJWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2S/c1-10(2,3)19-8(18)5-20-7-4-6(12)16-9(17-7)11(13,14)15/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 328.74 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).