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

C17H16N2O2S — CID 2983225

IUPAC2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C17H16N2O2S/c1-2-20-15-11-7-6-10-14(15)16-18-19-17(21-16)22-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyAMBTUIJOXREWFV-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.43
Rot. Bonds6

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

2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 2983225) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
PubChem CID2983225
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C17H16N2O2S/c1-2-20-15-11-7-6-10-14(15)16-18-19-17(21-16)22-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyAMBTUIJOXREWFV-UHFFFAOYSA-N
XLogP4.43
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (CID 2983225) is 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is AMBTUIJOXREWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-20-15-11-7-6-10-14(15)16-18-19-17(21-16)22-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 312.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2983225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).