2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile

C23H19NO3S — CID 54451544

IUPAC2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile
SMILESCSc1cccc(C(C#N)C(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H19NO3S/c1-28-21-9-5-6-17(14-21)22(15-24)23(25)16-26-18-10-12-20(13-11-18)27-19-7-3-2-4-8-19/h2-14,22H,16H2,1H3
InChIKeyWVICGLYAGOQLQL-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.46
Rot. Bonds8

About 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile

2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile (PubChem CID 54451544) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile
PubChem CID54451544
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile
SMILESCSc1cccc(C(C#N)C(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H19NO3S/c1-28-21-9-5-6-17(14-21)22(15-24)23(25)16-26-18-10-12-20(13-11-18)27-19-7-3-2-4-8-19/h2-14,22H,16H2,1H3
InChIKeyWVICGLYAGOQLQL-UHFFFAOYSA-N
XLogP5.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile?
The IUPAC name of 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile (CID 54451544) is 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile?
The canonical SMILES for 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile is CSc1cccc(C(C#N)C(=O)COc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile?
The InChIKey is WVICGLYAGOQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-28-21-9-5-6-17(14-21)22(15-24)23(25)16-26-18-10-12-20(13-11-18)27-19-7-3-2-4-8-19/h2-14,22H,16H2,1H3.
What are the key properties of 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile?
2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile has a molecular weight of 389.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)-3-oxo-4-(4-phenoxyphenoxy)butanenitrile is sourced from PubChem (CID 54451544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).