3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile

C20H12N2OS — CID 54418366

IUPAC3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cccc(S)c2)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C20H12N2OS/c21-12-15-9-10-18(14-5-4-8-17(24)11-14)20(19(15)13-22)23-16-6-2-1-3-7-16/h1-11,24H
InChIKeyVZBDZTZVWMEXAU-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.18
Rot. Bonds3

About 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile

3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile (PubChem CID 54418366) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile
PubChem CID54418366
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cccc(S)c2)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C20H12N2OS/c21-12-15-9-10-18(14-5-4-8-17(24)11-14)20(19(15)13-22)23-16-6-2-1-3-7-16/h1-11,24H
InChIKeyVZBDZTZVWMEXAU-UHFFFAOYSA-N
XLogP5.18
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
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4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
2,6-diphenoxybenzonitrile
CID 71353957
3-[(3-cyano-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzonitrile
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4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-(3-pyridin-2-ylphenyl)benzene-1,2,3-tricarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile (CID 54418366) is 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2cccc(S)c2)c(Oc2ccccc2)c1C#N.
What is the InChIKey of 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is VZBDZTZVWMEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c21-12-15-9-10-18(14-5-4-8-17(24)11-14)20(19(15)13-22)23-16-6-2-1-3-7-16/h1-11,24H.
What are the key properties of 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile?
3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile has a molecular weight of 328.40 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 54418366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).