3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile

C24H12F2N2OS — CID 139615481

IUPAC3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(Oc2ccc3ccccc3c2)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C24H12F2N2OS/c25-21-19(13-27)20(14-28)22(26)24(30-18-8-2-1-3-9-18)23(21)29-17-11-10-15-6-4-5-7-16(15)12-17/h1-12H
InChIKeyWMCXGIKDAGFSNV-UHFFFAOYSA-N
MW414.44 g/mol
LogP6.80
Rot. Bonds4

About 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile

3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139615481) has the molecular formula C24H12F2N2OS and a molecular weight of 414.44 g/mol. Its IUPAC name is 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID139615481
Molecular FormulaC24H12F2N2OS
Molecular Weight414.44 g/mol
Exact Mass414.06
IUPAC Name3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(Oc2ccc3ccccc3c2)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C24H12F2N2OS/c25-21-19(13-27)20(14-28)22(26)24(30-18-8-2-1-3-9-18)23(21)29-17-11-10-15-6-4-5-7-16(15)12-17/h1-12H
InChIKeyWMCXGIKDAGFSNV-UHFFFAOYSA-N
XLogP6.80
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 139615481) is 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1c(F)c(Oc2ccc3ccccc3c2)c(Sc2ccccc2)c(F)c1C#N.
What is the InChIKey of 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is WMCXGIKDAGFSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F2N2OS/c25-21-19(13-27)20(14-28)22(26)24(30-18-8-2-1-3-9-18)23(21)29-17-11-10-15-6-4-5-7-16(15)12-17/h1-12H.
What are the key properties of 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 414.44 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-4-naphthalen-2-yloxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139615481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).