4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile

C20H12N2O3S — CID 90015249

IUPAC4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Sc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H12N2O3S/c21-11-13-10-18(23)19(24)17(12-22)20(13)26-16-8-6-15(7-9-16)25-14-4-2-1-3-5-14/h1-10,23-24H
InChIKeyNKQOTLMHPNGBSY-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.78
Rot. Bonds4

About 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 90015249) has the molecular formula C20H12N2O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
PubChem CID90015249
Molecular FormulaC20H12N2O3S
Molecular Weight360.39 g/mol
Exact Mass360.06
IUPAC Name4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Sc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H12N2O3S/c21-11-13-10-18(23)19(24)17(12-22)20(13)26-16-8-6-15(7-9-16)25-14-4-2-1-3-5-14/h1-10,23-24H
InChIKeyNKQOTLMHPNGBSY-UHFFFAOYSA-N
XLogP4.78
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile (CID 90015249) is 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1Sc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is NKQOTLMHPNGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3S/c21-11-13-10-18(23)19(24)17(12-22)20(13)26-16-8-6-15(7-9-16)25-14-4-2-1-3-5-14/h1-10,23-24H.
What are the key properties of 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 360.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).