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

C18H18N2O2S — CID 84603599

IUPAC2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(OCCSc2nnc(-c3ccccc3C)o2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-6-5-8-15(12-13)21-10-11-23-18-20-19-17(22-18)16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3
InChIKeySETSRAJSFZJHDD-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.52
Rot. Bonds6

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

2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 84603599) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID84603599
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(OCCSc2nnc(-c3ccccc3C)o2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-6-5-8-15(12-13)21-10-11-23-18-20-19-17(22-18)16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3
InChIKeySETSRAJSFZJHDD-UHFFFAOYSA-N
XLogP4.52
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.52
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-(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-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777777
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 112802223
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 78763880
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 84603599) is 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(OCCSc2nnc(-c3ccccc3C)o2)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is SETSRAJSFZJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-6-5-8-15(12-13)21-10-11-23-18-20-19-17(22-18)16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 326.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 84603599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).