2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile

C17H17NO2S — CID 64692712

IUPAC2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
SMILESCc1ccc(S(=O)CCOc2ccccc2C#N)c(C)c1
InChIInChI=1S/C17H17NO2S/c1-13-7-8-17(14(2)11-13)21(19)10-9-20-16-6-4-3-5-15(16)12-18/h3-8,11H,9-10H2,1-2H3
InChIKeyGWBVCMNTJKFZJJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.36
Rot. Bonds5

About 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile

2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile (PubChem CID 64692712) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
PubChem CID64692712
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
SMILESCc1ccc(S(=O)CCOc2ccccc2C#N)c(C)c1
InChIInChI=1S/C17H17NO2S/c1-13-7-8-17(14(2)11-13)21(19)10-9-20-16-6-4-3-5-15(16)12-18/h3-8,11H,9-10H2,1-2H3
InChIKeyGWBVCMNTJKFZJJ-UHFFFAOYSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile (CID 64692712) is 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile is Cc1ccc(S(=O)CCOc2ccccc2C#N)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile?
The InChIKey is GWBVCMNTJKFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-7-8-17(14(2)11-13)21(19)10-9-20-16-6-4-3-5-15(16)12-18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile?
2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile is sourced from PubChem (CID 64692712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).