5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole

C9H12F3NOS — CID 59709339

IUPAC5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole
SMILESCC(C)(C)c1cc(OCC(F)(F)F)ns1
InChIInChI=1S/C9H12F3NOS/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3
InChIKeyPVXVTPLVUOKSNL-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.38
Rot. Bonds2

About 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole

5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole (PubChem CID 59709339) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole
PubChem CID59709339
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole
SMILESCC(C)(C)c1cc(OCC(F)(F)F)ns1
InChIInChI=1S/C9H12F3NOS/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3
InChIKeyPVXVTPLVUOKSNL-UHFFFAOYSA-N
XLogP3.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole?
The IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole (CID 59709339) is 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole.
What is the SMILES notation for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole?
The canonical SMILES for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole is CC(C)(C)c1cc(OCC(F)(F)F)ns1.
What is the InChIKey of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole?
The InChIKey is PVXVTPLVUOKSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole?
5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole has a molecular weight of 239.26 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-thiazole is sourced from PubChem (CID 59709339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).