2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile

C26H16N2O2S2 — CID 87179346

IUPAC2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile
SMILESN#Cc1c(Oc2ccccc2)cccc1SSc1cccc(Oc2ccccc2)c1C#N
InChIInChI=1S/C26H16N2O2S2/c27-17-21-23(29-19-9-3-1-4-10-19)13-7-15-25(21)31-32-26-16-8-14-24(22(26)18-28)30-20-11-5-2-6-12-20/h1-16H
InChIKeyREOYLBCXRXMCTE-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.81
Rot. Bonds7

About 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile

2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile (PubChem CID 87179346) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile
PubChem CID87179346
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile
SMILESN#Cc1c(Oc2ccccc2)cccc1SSc1cccc(Oc2ccccc2)c1C#N
InChIInChI=1S/C26H16N2O2S2/c27-17-21-23(29-19-9-3-1-4-10-19)13-7-15-25(21)31-32-26-16-8-14-24(22(26)18-28)30-20-11-5-2-6-12-20/h1-16H
InChIKeyREOYLBCXRXMCTE-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-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile?
The IUPAC name of 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile (CID 87179346) is 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile.
What is the SMILES notation for 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile?
The canonical SMILES for 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile is N#Cc1c(Oc2ccccc2)cccc1SSc1cccc(Oc2ccccc2)c1C#N.
What is the InChIKey of 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile?
The InChIKey is REOYLBCXRXMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c27-17-21-23(29-19-9-3-1-4-10-19)13-7-15-25(21)31-32-26-16-8-14-24(22(26)18-28)30-20-11-5-2-6-12-20/h1-16H.
What are the key properties of 2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile?
2-[(2-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile 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-cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile is sourced from PubChem (CID 87179346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).