2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile

C16H11ClFNOS — CID 79213195

IUPAC2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClFNOS/c1-21-14-8-3-2-5-10(14)16(20)11(9-19)15-12(17)6-4-7-13(15)18/h2-8,11H,1H3
InChIKeyJXWDTQJHJYTXDV-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.69
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile

2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile (PubChem CID 79213195) has the molecular formula C16H11ClFNOS and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
PubChem CID79213195
Molecular FormulaC16H11ClFNOS
Molecular Weight319.79 g/mol
Exact Mass319.02
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClFNOS/c1-21-14-8-3-2-5-10(14)16(20)11(9-19)15-12(17)6-4-7-13(15)18/h2-8,11H,1H3
InChIKeyJXWDTQJHJYTXDV-UHFFFAOYSA-N
XLogP4.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile (CID 79213195) is 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile is CSc1ccccc1C(=O)C(C#N)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The InChIKey is JXWDTQJHJYTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNOS/c1-21-14-8-3-2-5-10(14)16(20)11(9-19)15-12(17)6-4-7-13(15)18/h2-8,11H,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile has a molecular weight of 319.79 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79213195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).