6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile

C22H15FN2OS — CID 174469674

IUPAC6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESCc1cccc(Oc2cc(Sc3ccccc3)c(F)c(C#N)c2C#N)c1C
InChIInChI=1S/C22H15FN2OS/c1-14-7-6-10-19(15(14)2)26-20-11-21(27-16-8-4-3-5-9-16)22(23)18(13-25)17(20)12-24/h3-11H,1-2H3
InChIKeyUUFRITUXQPPBNP-UHFFFAOYSA-N
MW374.44 g/mol
LogP6.13
Rot. Bonds4

About 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile

6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 174469674) has the molecular formula C22H15FN2OS and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID174469674
Molecular FormulaC22H15FN2OS
Molecular Weight374.44 g/mol
Exact Mass374.09
IUPAC Name6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESCc1cccc(Oc2cc(Sc3ccccc3)c(F)c(C#N)c2C#N)c1C
InChIInChI=1S/C22H15FN2OS/c1-14-7-6-10-19(15(14)2)26-20-11-21(27-16-8-4-3-5-9-16)22(23)18(13-25)17(20)12-24/h3-11H,1-2H3
InChIKeyUUFRITUXQPPBNP-UHFFFAOYSA-N
XLogP6.13
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 174469674) is 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile is Cc1cccc(Oc2cc(Sc3ccccc3)c(F)c(C#N)c2C#N)c1C.
What is the InChIKey of 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is UUFRITUXQPPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2OS/c1-14-7-6-10-19(15(14)2)26-20-11-21(27-16-8-4-3-5-9-16)22(23)18(13-25)17(20)12-24/h3-11H,1-2H3.
What are the key properties of 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile?
6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 374.44 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenoxy)-3-fluoro-4-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 174469674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).