3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile

C14H5F3N2S — CID 19352072

IUPAC3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C14H5F3N2S/c15-11-9(6-18)10(7-19)12(16)14(13(11)17)20-8-4-2-1-3-5-8/h1-5H
InChIKeyFCNGNEXJLSJQCY-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.00
Rot. Bonds2

About 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile

3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 19352072) has the molecular formula C14H5F3N2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID19352072
Molecular FormulaC14H5F3N2S
Molecular Weight290.27 g/mol
Exact Mass290.01
IUPAC Name3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(Sc2ccccc2)c(F)c1C#N
InChIInChI=1S/C14H5F3N2S/c15-11-9(6-18)10(7-19)12(16)14(13(11)17)20-8-4-2-1-3-5-8/h1-5H
InChIKeyFCNGNEXJLSJQCY-UHFFFAOYSA-N
XLogP4.00
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
3-(Phenylthio)phthalonitrile
CID 616716
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(2-Fluorophenylthio)-2-(trifluoromethyl)benzonitrile
CID 43320749

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 19352072) is 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1c(F)c(F)c(Sc2ccccc2)c(F)c1C#N.
What is the InChIKey of 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is FCNGNEXJLSJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F3N2S/c15-11-9(6-18)10(7-19)12(16)14(13(11)17)20-8-4-2-1-3-5-8/h1-5H.
What are the key properties of 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 290.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-5-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 19352072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).