2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole

C16H10ClF3N2O3S — CID 141471112

IUPAC2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(OCc2nnc(SOc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-11-3-7-13(8-4-11)25-26-15-22-21-14(24-15)9-23-12-5-1-10(2-6-12)16(18,19)20/h1-8H,9H2
InChIKeySQJJZNLOWZOYHK-UHFFFAOYSA-N
MW402.78 g/mol
LogP5.41
Rot. Bonds6

About 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole

2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (PubChem CID 141471112) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
PubChem CID141471112
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Name2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(OCc2nnc(SOc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-11-3-7-13(8-4-11)25-26-15-22-21-14(24-15)9-23-12-5-1-10(2-6-12)16(18,19)20/h1-8H,9H2
InChIKeySQJJZNLOWZOYHK-UHFFFAOYSA-N
XLogP5.41
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.78
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (CID 141471112) is 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(OCc2nnc(SOc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The InChIKey is SQJJZNLOWZOYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c17-11-3-7-13(8-4-11)25-26-15-22-21-14(24-15)9-23-12-5-1-10(2-6-12)16(18,19)20/h1-8H,9H2.
What are the key properties of 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole has a molecular weight of 402.78 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141471112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).