3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C6H7F3N2OS — CID 123558406

IUPAC3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCSC(C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N2OS/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3
InChIKeyFORYLXBJRHTAER-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.51
Rot. Bonds2

About 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123558406) has the molecular formula C6H7F3N2OS and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123558406
Molecular FormulaC6H7F3N2OS
Molecular Weight212.20 g/mol
Exact Mass212.02
IUPAC Name3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCSC(C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N2OS/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3
InChIKeyFORYLXBJRHTAER-UHFFFAOYSA-N
XLogP2.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 123558406) is 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is CSC(C)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is FORYLXBJRHTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2OS/c1-3(13-2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3.
What are the key properties of 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 212.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123558406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).