2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole

C19H20N2O2S — CID 112777777

IUPAC2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2c(C)cccc2C)o1
InChIInChI=1S/C19H20N2O2S/c1-13-7-4-5-10-16(13)18-20-21-19(23-18)24-12-11-22-17-14(2)8-6-9-15(17)3/h4-10H,11-12H2,1-3H3
InChIKeyZTKUWQYSCUUDRD-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.83
Rot. Bonds6

About 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 112777777) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID112777777
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2c(C)cccc2C)o1
InChIInChI=1S/C19H20N2O2S/c1-13-7-4-5-10-16(13)18-20-21-19(23-18)24-12-11-22-17-14(2)8-6-9-15(17)3/h4-10H,11-12H2,1-3H3
InChIKeyZTKUWQYSCUUDRD-UHFFFAOYSA-N
XLogP4.83
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 78763880
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 84603555
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879369
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 112777777) is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCCOc2c(C)cccc2C)o1.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is ZTKUWQYSCUUDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-7-4-5-10-16(13)18-20-21-19(23-18)24-12-11-22-17-14(2)8-6-9-15(17)3/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 340.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112777777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).