2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

C11H8ClF3N2OS — CID 8903014

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C11H8ClF3N2OS/c1-6-16-17-10(18-6)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,5H2,1H3
InChIKeyGBLSSEKEDJHARY-UHFFFAOYSA-N
MW308.71 g/mol
LogP4.34
Rot. Bonds3

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 8903014) has the molecular formula C11H8ClF3N2OS and a molecular weight of 308.71 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID8903014
Molecular FormulaC11H8ClF3N2OS
Molecular Weight308.71 g/mol
Exact Mass308.00
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C11H8ClF3N2OS/c1-6-16-17-10(18-6)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,5H2,1H3
InChIKeyGBLSSEKEDJHARY-UHFFFAOYSA-N
XLogP4.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 8903014) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CSc2ccc(Cl)c(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is GBLSSEKEDJHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS/c1-6-16-17-10(18-6)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 308.71 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 8903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).