2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile

C14H19NO2S — CID 79446886

IUPAC2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile
SMILESCCC(C)C(C#N)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO2S/c1-5-10(2)14(9-15)18(16,17)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3
InChIKeyWCLKIADURIIXIN-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.02
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile

2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile (PubChem CID 79446886) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile
PubChem CID79446886
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile
SMILESCCC(C)C(C#N)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO2S/c1-5-10(2)14(9-15)18(16,17)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3
InChIKeyWCLKIADURIIXIN-UHFFFAOYSA-N
XLogP3.02
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile (CID 79446886) is 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile is CCC(C)C(C#N)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile?
The InChIKey is WCLKIADURIIXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-5-10(2)14(9-15)18(16,17)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile?
2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile has a molecular weight of 265.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile is sourced from PubChem (CID 79446886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).