2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole

C13H16N2O2S — CID 2398606

IUPAC2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCC(C)C)o2)cc1
InChIInChI=1S/C13H16N2O2S/c1-9(2)8-18-13-15-14-12(17-13)10-4-6-11(16-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyFVYHWIBDYLBPNW-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole (PubChem CID 2398606) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole
PubChem CID2398606
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCC(C)C)o2)cc1
InChIInChI=1S/C13H16N2O2S/c1-9(2)8-18-13-15-14-12(17-13)10-4-6-11(16-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyFVYHWIBDYLBPNW-UHFFFAOYSA-N
XLogP3.49
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole (CID 2398606) is 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCC(C)C)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is FVYHWIBDYLBPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)8-18-13-15-14-12(17-13)10-4-6-11(16-3)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 264.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).