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

C17H14Cl2N2OS2 — CID 141463338

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(CSCc2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14Cl2N2OS2/c18-14-5-1-12(2-6-14)9-23-11-16-20-21-17(22-16)24-10-13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyZBHRTIPLGSZFFG-UHFFFAOYSA-N
MW397.35 g/mol
LogP6.10
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 141463338) has the molecular formula C17H14Cl2N2OS2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
PubChem CID141463338
Molecular FormulaC17H14Cl2N2OS2
Molecular Weight397.35 g/mol
Exact Mass395.99
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(CSCc2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14Cl2N2OS2/c18-14-5-1-12(2-6-14)9-23-11-16-20-21-17(22-16)24-10-13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyZBHRTIPLGSZFFG-UHFFFAOYSA-N
XLogP6.10
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 56.10
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-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole (CID 141463338) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole is Clc1ccc(CSCc2nnc(SCc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is ZBHRTIPLGSZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS2/c18-14-5-1-12(2-6-14)9-23-11-16-20-21-17(22-16)24-10-13-3-7-15(19)8-4-13/h1-8H,9-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 397.35 g/mol, XLogP of 6.10, 7 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-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141463338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).