2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole

C18H18N2O2S — CID 2866086

IUPAC2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(OCCCCSc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2O2S/c1-3-9-15(10-4-1)17-19-20-18(22-17)23-14-8-7-13-21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyPQXIXMNBRCKEEM-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.69
Rot. Bonds8

About 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole

2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 2866086) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole
PubChem CID2866086
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(OCCCCSc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2O2S/c1-3-9-15(10-4-1)17-19-20-18(22-17)23-14-8-7-13-21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyPQXIXMNBRCKEEM-UHFFFAOYSA-N
XLogP4.69
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole (CID 2866086) is 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole is c1ccc(OCCCCSc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PQXIXMNBRCKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-9-15(10-4-1)17-19-20-18(22-17)23-14-8-7-13-21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2.
What are the key properties of 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 326.42 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxybutylsulfanyl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2866086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).