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

C11H9F3N2OS — CID 21215196

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C11H9F3N2OS/c1-7-2-4-8(5-3-7)6-18-10-16-15-9(17-10)11(12,13)14/h2-5H,6H2,1H3
InChIKeyDLDOXXOAKACGAJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.69
Rot. Bonds3

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

2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 21215196) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID21215196
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C11H9F3N2OS/c1-7-2-4-8(5-3-7)6-18-10-16-15-9(17-10)11(12,13)14/h2-5H,6H2,1H3
InChIKeyDLDOXXOAKACGAJ-UHFFFAOYSA-N
XLogP3.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-Trifluoromethyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-ylmethyl]-methanesulfonamide
CID 1438572
2-Benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-((2-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234038
2-((4-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234042
2-((3-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 52142401
2-{[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}benzonitrile
CID 6462949
2-[(2-Fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 4191710
2-Benzylsulfinyl-5-methyl-1,3,4-oxadiazole
CID 44324093
2-[1-(4-Fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
CID 71863495
2-[(4-Chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215133
2-[(4-Bromophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215135
2-[(2-Chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215195

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 21215196) is 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is DLDOXXOAKACGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-7-2-4-8(5-3-7)6-18-10-16-15-9(17-10)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 274.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21215196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).