2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole

C11H9F3N2O2S — CID 141471102

IUPAC2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESCSc1nnc(COc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C11H9F3N2O2S/c1-19-10-16-15-9(18-10)6-17-8-4-2-7(3-5-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyXMILFOMFMZSYNI-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.39
Rot. Bonds4

About 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole

2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (PubChem CID 141471102) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
PubChem CID141471102
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESCSc1nnc(COc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C11H9F3N2O2S/c1-19-10-16-15-9(18-10)6-17-8-4-2-7(3-5-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyXMILFOMFMZSYNI-UHFFFAOYSA-N
XLogP3.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (CID 141471102) is 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is CSc1nnc(COc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The InChIKey is XMILFOMFMZSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-19-10-16-15-9(18-10)6-17-8-4-2-7(3-5-8)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole has a molecular weight of 290.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141471102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).