5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

C13H14N2O2S — CID 72855864

IUPAC5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccccc1-c1nc(C2CCOC2)no1
InChIInChI=1S/C13H14N2O2S/c1-18-11-5-3-2-4-10(11)13-14-12(15-17-13)9-6-7-16-8-9/h2-5,9H,6-8H2,1H3
InChIKeySXSNDZSQSVNAMX-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.96
Rot. Bonds3

About 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 72855864) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID72855864
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccccc1-c1nc(C2CCOC2)no1
InChIInChI=1S/C13H14N2O2S/c1-18-11-5-3-2-4-10(11)13-14-12(15-17-13)9-6-7-16-8-9/h2-5,9H,6-8H2,1H3
InChIKeySXSNDZSQSVNAMX-UHFFFAOYSA-N
XLogP2.96
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole (CID 72855864) is 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole is CSc1ccccc1-c1nc(C2CCOC2)no1.
What is the InChIKey of 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is SXSNDZSQSVNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-18-11-5-3-2-4-10(11)13-14-12(15-17-13)9-6-7-16-8-9/h2-5,9H,6-8H2,1H3.
What are the key properties of 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 262.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 72855864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).