2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole

C17H12Cl2N2OS — CID 3740018

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1cccc(Cl)c1CSc1nnc(C=Cc2ccccc2)o1
InChIInChI=1S/C17H12Cl2N2OS/c18-14-7-4-8-15(19)13(14)11-23-17-21-20-16(22-17)10-9-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyFBZCJGMFDNCPAE-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.84
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (PubChem CID 3740018) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
PubChem CID3740018
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1cccc(Cl)c1CSc1nnc(C=Cc2ccccc2)o1
InChIInChI=1S/C17H12Cl2N2OS/c18-14-7-4-8-15(19)13(14)11-23-17-21-20-16(22-17)10-9-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyFBZCJGMFDNCPAE-UHFFFAOYSA-N
XLogP5.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (CID 3740018) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is Clc1cccc(Cl)c1CSc1nnc(C=Cc2ccccc2)o1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The InChIKey is FBZCJGMFDNCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c18-14-7-4-8-15(19)13(14)11-23-17-21-20-16(22-17)10-9-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole has a molecular weight of 363.27 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3740018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).