5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile

C13H25NO2S — CID 129081827

IUPAC5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile
SMILESCC(C)(C#N)CC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-11(2,3)17(15,16)10-13(6,7)8-12(4,5)9-14/h8,10H2,1-7H3
InChIKeyXSCFCCJZFUPRDE-UHFFFAOYSA-N
MW259.41 g/mol
LogP3.17
Rot. Bonds4

About 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile

5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile (PubChem CID 129081827) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile.

Molecular Properties

Compound Name5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile
PubChem CID129081827
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile
SMILESCC(C)(C#N)CC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-11(2,3)17(15,16)10-13(6,7)8-12(4,5)9-14/h8,10H2,1-7H3
InChIKeyXSCFCCJZFUPRDE-UHFFFAOYSA-N
XLogP3.17
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
2-amino-2,4,4-trimethylpentanedinitrile
CID 170007153
N-tert-butyl-5-tert-butylsulfonyl-4,4-dimethylpentan-1-amine
CID 158712760
5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
CID 103721391
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)propane-2-sulfonamide
CID 55248307
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2,2-dimethylbutanenitrile;ethane
CID 144998313
2,2,5-trimethyl-4-oxohexanenitrile
CID 142310982
N-(2-cyanopropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79594289
4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81202180

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile?
The IUPAC name of 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile (CID 129081827) is 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile.
What is the SMILES notation for 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile?
The canonical SMILES for 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile is CC(C)(C#N)CC(C)(C)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile?
The InChIKey is XSCFCCJZFUPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11(2,3)17(15,16)10-13(6,7)8-12(4,5)9-14/h8,10H2,1-7H3.
What are the key properties of 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile?
5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile has a molecular weight of 259.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonyl-2,2,4,4-tetramethylpentanenitrile is sourced from PubChem (CID 129081827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).