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

C17H15ClN2O2S — CID 112777738

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)o1
InChIInChI=1S/C17H15ClN2O2S/c1-12-5-2-3-8-15(12)16-19-20-17(22-16)23-10-9-21-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3
InChIKeyOEJZKYVCNJDBNC-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.87
Rot. Bonds6

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

2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 112777738) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID112777738
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)o1
InChIInChI=1S/C17H15ClN2O2S/c1-12-5-2-3-8-15(12)16-19-20-17(22-16)23-10-9-21-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3
InChIKeyOEJZKYVCNJDBNC-UHFFFAOYSA-N
XLogP4.87
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.87
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-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
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-chlorophenoxy)methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 110655637
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16526369
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 78763880
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960
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-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 112777738) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is OEJZKYVCNJDBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-12-5-2-3-8-15(12)16-19-20-17(22-16)23-10-9-21-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 346.84 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112777738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).