2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile

C26H16N2O2S2 — CID 87179349

IUPAC2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccccc1SSc1ccccc1Oc1ccccc1C#N
InChIInChI=1S/C26H16N2O2S2/c27-17-19-9-1-3-11-21(19)29-23-13-5-7-15-25(23)31-32-26-16-8-6-14-24(26)30-22-12-4-2-10-20(22)18-28/h1-16H
InChIKeyAVEJVLGDSSQAHJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.81
Rot. Bonds7

About 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile

2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile (PubChem CID 87179349) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
PubChem CID87179349
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccccc1SSc1ccccc1Oc1ccccc1C#N
InChIInChI=1S/C26H16N2O2S2/c27-17-19-9-1-3-11-21(19)29-23-13-5-7-15-25(23)31-32-26-16-8-6-14-24(26)30-22-12-4-2-10-20(22)18-28/h1-16H
InChIKeyAVEJVLGDSSQAHJ-UHFFFAOYSA-N
XLogP7.81
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The IUPAC name of 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile (CID 87179349) is 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile is N#Cc1ccccc1Oc1ccccc1SSc1ccccc1Oc1ccccc1C#N.
What is the InChIKey of 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
The InChIKey is AVEJVLGDSSQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c27-17-19-9-1-3-11-21(19)29-23-13-5-7-15-25(23)31-32-26-16-8-6-14-24(26)30-22-12-4-2-10-20(22)18-28/h1-16H.
What are the key properties of 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile?
2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile is sourced from PubChem (CID 87179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).