3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile

C14H19NO2S — CID 107766998

IUPAC3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
SMILESCC(C)C(C)S(=O)CCOc1cccc(C#N)c1
InChIInChI=1S/C14H19NO2S/c1-11(2)12(3)18(16)8-7-17-14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8H2,1-3H3
InChIKeyIWJXNRPSSQKCGS-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.73
Rot. Bonds6

About 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile

3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile (PubChem CID 107766998) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
PubChem CID107766998
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
SMILESCC(C)C(C)S(=O)CCOc1cccc(C#N)c1
InChIInChI=1S/C14H19NO2S/c1-11(2)12(3)18(16)8-7-17-14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8H2,1-3H3
InChIKeyIWJXNRPSSQKCGS-UHFFFAOYSA-N
XLogP2.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482
3-pent-3-ynoxybenzonitrile
CID 104743889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile (CID 107766998) is 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile is CC(C)C(C)S(=O)CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile?
The InChIKey is IWJXNRPSSQKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(2)12(3)18(16)8-7-17-14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8H2,1-3H3.
What are the key properties of 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile?
3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile is sourced from PubChem (CID 107766998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).