3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole

C11H10N2OS — CID 21448288

IUPAC3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCSc1cccc(/C=C/c2ncon2)c1
InChIInChI=1S/C11H10N2OS/c1-15-10-4-2-3-9(7-10)5-6-11-12-8-14-13-11/h2-8H,1H3/b6-5+
InChIKeyWKTLCFDVBIUQHJ-AATRIKPKSA-N
MW218.28 g/mol
LogP2.96
Rot. Bonds3

About 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole

3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole (PubChem CID 21448288) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole
PubChem CID21448288
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCSc1cccc(/C=C/c2ncon2)c1
InChIInChI=1S/C11H10N2OS/c1-15-10-4-2-3-9(7-10)5-6-11-12-8-14-13-11/h2-8H,1H3/b6-5+
InChIKeyWKTLCFDVBIUQHJ-AATRIKPKSA-N
XLogP2.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole (CID 21448288) is 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole is CSc1cccc(/C=C/c2ncon2)c1.
What is the InChIKey of 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is WKTLCFDVBIUQHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-15-10-4-2-3-9(7-10)5-6-11-12-8-14-13-11/h2-8H,1H3/b6-5+.
What are the key properties of 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole?
3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 218.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 21448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).