2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile

C16H15NO3S — CID 64691895

IUPAC2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile
SMILESCOc1ccc(S(=O)CCOc2ccccc2C#N)cc1
InChIInChI=1S/C16H15NO3S/c1-19-14-6-8-15(9-7-14)21(18)11-10-20-16-5-3-2-4-13(16)12-17/h2-9H,10-11H2,1H3
InChIKeyKSWKWQCTPUEDFH-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile

2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile (PubChem CID 64691895) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile
PubChem CID64691895
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile
SMILESCOc1ccc(S(=O)CCOc2ccccc2C#N)cc1
InChIInChI=1S/C16H15NO3S/c1-19-14-6-8-15(9-7-14)21(18)11-10-20-16-5-3-2-4-13(16)12-17/h2-9H,10-11H2,1H3
InChIKeyKSWKWQCTPUEDFH-UHFFFAOYSA-N
XLogP2.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
CID 61302811
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
CID 64692712
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethoxy]benzonitrile
CID 111122502
2-[2-(cyclopentylmethylsulfinyl)ethoxy]benzonitrile
CID 64698974
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(2-cyanophenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2565568
2-[3-(4-ethylphenoxy)propoxy]benzonitrile
CID 43289370
2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile
CID 64690712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile (CID 64691895) is 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile is COc1ccc(S(=O)CCOc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile?
The InChIKey is KSWKWQCTPUEDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-19-14-6-8-15(9-7-14)21(18)11-10-20-16-5-3-2-4-13(16)12-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile?
2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile is sourced from PubChem (CID 64691895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).