2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

C18H18N2O2S — CID 60545180

IUPAC2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-10-14(2)12-15(11-13)17-19-20-18(22-17)23-9-8-21-16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3
InChIKeyOKNMIQCWCKVZIA-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.52
Rot. Bonds6

About 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 60545180) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID60545180
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-10-14(2)12-15(11-13)17-19-20-18(22-17)23-9-8-21-16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3
InChIKeyOKNMIQCWCKVZIA-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-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 8602749
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859602
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 78766417
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 46683441
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (CID 60545180) is 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCCOc3ccccc3)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is OKNMIQCWCKVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-10-14(2)12-15(11-13)17-19-20-18(22-17)23-9-8-21-16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-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-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60545180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).