5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C16H12Cl2N2OS — CID 8708233

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl2N2OS/c1-10-2-4-11(5-3-10)15-19-16(21-20-15)22-9-12-6-7-13(17)8-14(12)18/h2-8H,9H2,1H3
InChIKeyRIGDKNIUKOAPND-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.64
Rot. Bonds4

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 8708233) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID8708233
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl2N2OS/c1-10-2-4-11(5-3-10)15-19-16(21-20-15)22-9-12-6-7-13(17)8-14(12)18/h2-8H,9H2,1H3
InChIKeyRIGDKNIUKOAPND-UHFFFAOYSA-N
XLogP5.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 8708233) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is RIGDKNIUKOAPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c1-10-2-4-11(5-3-10)15-19-16(21-20-15)22-9-12-6-7-13(17)8-14(12)18/h2-8H,9H2,1H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 351.26 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8708233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).