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

C26H16N2O2S2 — CID 87179347

IUPAC3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile
SMILESN#Cc1cccc(SSc2cccc(C#N)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16N2O2S2/c27-17-19-9-7-15-23(25(19)29-21-11-3-1-4-12-21)31-32-24-16-8-10-20(18-28)26(24)30-22-13-5-2-6-14-22/h1-16H
InChIKeyKHWKEBUBRACJLY-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.81
Rot. Bonds7

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

3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile (PubChem CID 87179347) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile.

Molecular Properties

Compound Name3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile
PubChem CID87179347
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile
SMILESN#Cc1cccc(SSc2cccc(C#N)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16N2O2S2/c27-17-19-9-7-15-23(25(19)29-21-11-3-1-4-12-21)31-32-24-16-8-10-20(18-28)26(24)30-22-13-5-2-6-14-22/h1-16H
InChIKeyKHWKEBUBRACJLY-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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Related Compounds

1,2,3-Trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene
CID 87179812
2-Phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene
CID 87179813
1-(Trifluoromethyl)-2-[2-[[2-[2-(trifluoromethyl)phenoxy]phenyl]disulfanyl]phenoxy]benzene
CID 87179815
5-(2,3,4,5,6-Pentafluorophenoxy)sulfanyl-2-(2-phenylphenoxy)benzonitrile
CID 144026022
1-Phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene
CID 57107348
5-Benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile
CID 59436527
2-[(2-Cyano-3-phenoxyphenyl)disulfanyl]-6-phenoxybenzonitrile
CID 87179346
4-[4-[[4-(4-Cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
CID 87179348
2-[2-[[2-(2-Cyanophenoxy)phenyl]disulfanyl]phenoxy]benzonitrile
CID 87179349
1-Phenylmethoxy-2-[(2-phenylmethoxyphenyl)disulfanyl]benzene
CID 88464415
3-Cyano-4-(2-phenylphenoxy)benzenesulfinyl chloride
CID 117930470
4-[2-(2-Methylphenoxy)phenyl]sulfanylbenzonitrile
CID 126513742

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile?
The IUPAC name of 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile (CID 87179347) is 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile.
What is the SMILES notation for 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile?
The canonical SMILES for 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile is N#Cc1cccc(SSc2cccc(C#N)c2Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile?
The InChIKey is KHWKEBUBRACJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c27-17-19-9-7-15-23(25(19)29-21-11-3-1-4-12-21)31-32-24-16-8-10-20(18-28)26(24)30-22-13-5-2-6-14-22/h1-16H.
What are the key properties of 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile?
3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-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 3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile is sourced from PubChem (CID 87179347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).