5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole

C11H11F3OS — CID 14874612

IUPAC5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole
SMILESCCc1ccc2c(c1)SC(C)(C(F)(F)F)O2
InChIInChI=1S/C11H11F3OS/c1-3-7-4-5-8-9(6-7)16-10(2,15-8)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyXJNQIWLCYGPPNA-UHFFFAOYSA-N
MW248.27 g/mol
LogP4.01
Rot. Bonds1

About 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole

5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole (PubChem CID 14874612) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole.

Molecular Properties

Compound Name5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole
PubChem CID14874612
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole
SMILESCCc1ccc2c(c1)SC(C)(C(F)(F)F)O2
InChIInChI=1S/C11H11F3OS/c1-3-7-4-5-8-9(6-7)16-10(2,15-8)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyXJNQIWLCYGPPNA-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole?
The IUPAC name of 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole (CID 14874612) is 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole.
What is the SMILES notation for 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole?
The canonical SMILES for 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole is CCc1ccc2c(c1)SC(C)(C(F)(F)F)O2.
What is the InChIKey of 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole?
The InChIKey is XJNQIWLCYGPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-3-7-4-5-8-9(6-7)16-10(2,15-8)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole?
5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole has a molecular weight of 248.27 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-2-(trifluoromethyl)-1,3-benzoxathiole is sourced from PubChem (CID 14874612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).