2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole

C16H12ClFN2OS2 — CID 141463333

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESFc1ccc(SCc2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClFN2OS2/c17-12-3-1-11(2-4-12)9-23-16-20-19-15(21-16)10-22-14-7-5-13(18)6-8-14/h1-8H,9-10H2
InChIKeyJIKBZKZXGBMAAE-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.45
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 141463333) has the molecular formula C16H12ClFN2OS2 and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID141463333
Molecular FormulaC16H12ClFN2OS2
Molecular Weight366.87 g/mol
Exact Mass366.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESFc1ccc(SCc2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClFN2OS2/c17-12-3-1-11(2-4-12)9-23-16-20-19-15(21-16)10-22-14-7-5-13(18)6-8-14/h1-8H,9-10H2
InChIKeyJIKBZKZXGBMAAE-UHFFFAOYSA-N
XLogP5.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole (CID 141463333) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole is Fc1ccc(SCc2nnc(SCc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is JIKBZKZXGBMAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS2/c17-12-3-1-11(2-4-12)9-23-16-20-19-15(21-16)10-22-14-7-5-13(18)6-8-14/h1-8H,9-10H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 366.87 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141463333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).