4-ethylsulfonyl-2,2-dimethylbutanenitrile

C8H15NO2S — CID 65263436

IUPAC4-ethylsulfonyl-2,2-dimethylbutanenitrile
SMILESCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C8H15NO2S/c1-4-12(10,11)6-5-8(2,3)7-9/h4-6H2,1-3H3
InChIKeyMLCAUYBZHGRXFW-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.36
Rot. Bonds4

About 4-ethylsulfonyl-2,2-dimethylbutanenitrile

4-ethylsulfonyl-2,2-dimethylbutanenitrile (PubChem CID 65263436) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 4-ethylsulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-ethylsulfonyl-2,2-dimethylbutanenitrile
PubChem CID65263436
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name4-ethylsulfonyl-2,2-dimethylbutanenitrile
SMILESCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C8H15NO2S/c1-4-12(10,11)6-5-8(2,3)7-9/h4-6H2,1-3H3
InChIKeyMLCAUYBZHGRXFW-UHFFFAOYSA-N
XLogP1.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211
4-(cyclopentylmethylsulfonyl)-2,2-dimethylbutanenitrile
CID 65262986
4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81202180
2-(4-cyano-4-methylpentyl)sulfonylacetic acid
CID 65256013
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
CID 65262935
acetonitrile;1-ethylsulfonylethane
CID 158338907
2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
CID 103721391
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
CID 65253811
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-ethylsulfonyl-2,2-dimethylbutanenitrile (CID 65263436) is 4-ethylsulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-ethylsulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-ethylsulfonyl-2,2-dimethylbutanenitrile is CCS(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-ethylsulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is MLCAUYBZHGRXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-12(10,11)6-5-8(2,3)7-9/h4-6H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-2,2-dimethylbutanenitrile?
4-ethylsulfonyl-2,2-dimethylbutanenitrile has a molecular weight of 189.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).