2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile

C13H6Cl2FNS — CID 138976396

IUPAC2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cc(Cl)cc1Sc1ccc(F)cc1
InChIInChI=1S/C13H6Cl2FNS/c14-8-5-12(15)11(7-17)13(6-8)18-10-3-1-9(16)2-4-10/h1-6H
InChIKeyLNHIVUHXSIKXGT-UHFFFAOYSA-N
MW298.17 g/mol
LogP5.16
Rot. Bonds2

About 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile

2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile (PubChem CID 138976396) has the molecular formula C13H6Cl2FNS and a molecular weight of 298.17 g/mol. Its IUPAC name is 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile
PubChem CID138976396
Molecular FormulaC13H6Cl2FNS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cc(Cl)cc1Sc1ccc(F)cc1
InChIInChI=1S/C13H6Cl2FNS/c14-8-5-12(15)11(7-17)13(6-8)18-10-3-1-9(16)2-4-10/h1-6H
InChIKeyLNHIVUHXSIKXGT-UHFFFAOYSA-N
XLogP5.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.17
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-6-(4-chlorophenylthio)benzonitrile
CID 2737296
2-((2E)-3-((3-Chloro-4-fluorophenyl)sulfanyl)-3-(4-chlorophenyl)-2-propenylidene)malononitrile
CID 5379561
2-[(3,5-Dichlorophenyl)sulfonyl]-6-fluorobenzenecarbonitrile
CID 486356
2-[3-(2-Chloro-4-fluoro-phenylsulfanyl)-3-(4-chloro-phenyl)-allylidene]-malononitrile
CID 18526618
2-[3-(3-Chloro-4-fluoro-phenylsulfanyl)-3-(4-chloro-phenyl)-allylidene]-malononitrile
CID 18527565
{2-[(4-Chloro-3-fluorophenyl)sulfanyl]phenyl}acetonitrile
CID 20304871
2-[4-Chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile
CID 21416118
2-[4-Chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
CID 21416194
2-[(4-Chlorophenyl)methylsulfanyl]-6-fluorobenzonitrile
CID 66924323
2-Chloro-3-fluoro-6-methylsulfanylbenzonitrile
CID 118165117
2-Chloro-3-fluoro-5-phenylsulfanylbenzonitrile
CID 155590761
3-Chloro-2-fluoro-5-phenylsulfanylbenzonitrile
CID 155590892

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile (CID 138976396) is 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile is N#Cc1c(Cl)cc(Cl)cc1Sc1ccc(F)cc1.
What is the InChIKey of 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile?
The InChIKey is LNHIVUHXSIKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FNS/c14-8-5-12(15)11(7-17)13(6-8)18-10-3-1-9(16)2-4-10/h1-6H.
What are the key properties of 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile?
2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile has a molecular weight of 298.17 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(4-fluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 138976396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).