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

C16H14N2OS — CID 894807

IUPAC3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3ccccc3)n2)c1
InChIInChI=1S/C16H14N2OS/c1-12-6-5-7-13(10-12)16-17-15(19-18-16)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyUKKMSDNUYOWQPO-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.34
Rot. Bonds4

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

3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 894807) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID894807
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CSc3ccccc3)n2)c1
InChIInChI=1S/C16H14N2OS/c1-12-6-5-7-13(10-12)16-17-15(19-18-16)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyUKKMSDNUYOWQPO-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 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 894807) is 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(CSc3ccccc3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is UKKMSDNUYOWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12-6-5-7-13(10-12)16-17-15(19-18-16)11-20-14-8-3-2-4-9-14/h2-10H,11H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-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 3-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 894807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).