5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole

C16H14N2OS — CID 8708183

IUPAC5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-16(19-18-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHASBOUDEXLNWQO-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.34
Rot. Bonds4

About 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole

5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 8708183) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID8708183
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-16(19-18-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHASBOUDEXLNWQO-UHFFFAOYSA-N
XLogP4.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 8708183) is 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(SCc3ccccc3)n2)cc1.
What is the InChIKey of 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HASBOUDEXLNWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-16(19-18-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 282.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).