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

C12H15F3N2O2S — CID 777465

IUPACmethyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3
InChIKeyMHTYAVSXZWTVEI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.06
Rot. Bonds3

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

methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 777465) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID777465
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3
InChIKeyMHTYAVSXZWTVEI-UHFFFAOYSA-N
XLogP3.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 777465) is methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is MHTYAVSXZWTVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 308.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).