4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile

C18H16F2N2S — CID 139811176

IUPAC4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESCCC1=C(F)C(C#N)C(C#N)(Sc2ccccc2)C(F)=C1CC
InChIInChI=1S/C18H16F2N2S/c1-3-13-14(4-2)17(20)18(11-22,15(10-21)16(13)19)23-12-8-6-5-7-9-12/h5-9,15H,3-4H2,1-2H3
InChIKeyUVTQEPRIJMQNCO-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.46
Rot. Bonds4

About 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile

4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile (PubChem CID 139811176) has the molecular formula C18H16F2N2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile
PubChem CID139811176
Molecular FormulaC18H16F2N2S
Molecular Weight330.40 g/mol
Exact Mass330.10
IUPAC Name4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESCCC1=C(F)C(C#N)C(C#N)(Sc2ccccc2)C(F)=C1CC
InChIInChI=1S/C18H16F2N2S/c1-3-13-14(4-2)17(20)18(11-22,15(10-21)16(13)19)23-12-8-6-5-7-9-12/h5-9,15H,3-4H2,1-2H3
InChIKeyUVTQEPRIJMQNCO-UHFFFAOYSA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile (CID 139811176) is 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile is CCC1=C(F)C(C#N)C(C#N)(Sc2ccccc2)C(F)=C1CC.
What is the InChIKey of 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The InChIKey is UVTQEPRIJMQNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2S/c1-3-13-14(4-2)17(20)18(11-22,15(10-21)16(13)19)23-12-8-6-5-7-9-12/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile?
4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile has a molecular weight of 330.40 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-3,6-difluoro-1-phenylsulfanylcyclohexa-3,5-diene-1,2-dicarbonitrile is sourced from PubChem (CID 139811176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).