2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile

C16H12FNOS — CID 79215749

IUPAC2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H12FNOS/c1-20-15-5-3-2-4-13(15)16(19)14(10-18)11-6-8-12(17)9-7-11/h2-9,14H,1H3
InChIKeyMHWFEFQWCZYKNE-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.04
Rot. Bonds4

About 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile

2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile (PubChem CID 79215749) has the molecular formula C16H12FNOS and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
PubChem CID79215749
Molecular FormulaC16H12FNOS
Molecular Weight285.34 g/mol
Exact Mass285.06
IUPAC Name2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccccc1C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H12FNOS/c1-20-15-5-3-2-4-13(15)16(19)14(10-18)11-6-8-12(17)9-7-11/h2-9,14H,1H3
InChIKeyMHWFEFQWCZYKNE-UHFFFAOYSA-N
XLogP4.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(2-methylsulfanylbenzoyl)butanenitrile
CID 79214594
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 18183261
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile (CID 79215749) is 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile is CSc1ccccc1C(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
The InChIKey is MHWFEFQWCZYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNOS/c1-20-15-5-3-2-4-13(15)16(19)14(10-18)11-6-8-12(17)9-7-11/h2-9,14H,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile?
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile has a molecular weight of 285.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).