2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

C17H13FN2OS — CID 141479176

IUPAC2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C17H13FN2OS/c18-15-9-6-13(7-10-15)8-11-16-19-20-17(21-16)22-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyGGIFWZXDCGMIRY-DHZHZOJOSA-N
MW312.37 g/mol
LogP4.67
Rot. Bonds5

About 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 141479176) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID141479176
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C17H13FN2OS/c18-15-9-6-13(7-10-15)8-11-16-19-20-17(21-16)22-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyGGIFWZXDCGMIRY-DHZHZOJOSA-N
XLogP4.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (CID 141479176) is 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is GGIFWZXDCGMIRY-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-15-9-6-13(7-10-15)8-11-16-19-20-17(21-16)22-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+.
What are the key properties of 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 312.37 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141479176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).