3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile

C20H10F2N2OS — CID 86172799

IUPAC3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(Oc2ccccc2)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C20H10F2N2OS/c21-17-15(11-23)16(12-24)18(22)20(26-14-9-5-2-6-10-14)19(17)25-13-7-3-1-4-8-13/h1-10H
InChIKeyZCFBNDPKPNPVGT-UHFFFAOYSA-N
MW364.38 g/mol
LogP5.65
Rot. Bonds4

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

3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 86172799) has the molecular formula C20H10F2N2OS and a molecular weight of 364.38 g/mol. Its IUPAC name is 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID86172799
Molecular FormulaC20H10F2N2OS
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(Oc2ccccc2)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C20H10F2N2OS/c21-17-15(11-23)16(12-24)18(22)20(26-14-9-5-2-6-10-14)19(17)25-13-7-3-1-4-8-13/h1-10H
InChIKeyZCFBNDPKPNPVGT-UHFFFAOYSA-N
XLogP5.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 55.65
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-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 86172799) is 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1c(F)c(Oc2ccccc2)c(Sc2ccccc2)c(F)c1C#N.
What is the InChIKey of 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is ZCFBNDPKPNPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F2N2OS/c21-17-15(11-23)16(12-24)18(22)20(26-14-9-5-2-6-10-14)19(17)25-13-7-3-1-4-8-13/h1-10H.
What are the key properties of 3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
3,6-difluoro-4-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 364.38 g/mol, XLogP of 5.65, 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-phenoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 86172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).