5-ethylsulfonyl-2,2-dimethylpentanenitrile

C9H17NO2S — CID 65263387

IUPAC5-ethylsulfonyl-2,2-dimethylpentanenitrile
SMILESCCS(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C9H17NO2S/c1-4-13(11,12)7-5-6-9(2,3)8-10/h4-7H2,1-3H3
InChIKeyDMPBHFPPZPLXFX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.75
Rot. Bonds5

About 5-ethylsulfonyl-2,2-dimethylpentanenitrile

5-ethylsulfonyl-2,2-dimethylpentanenitrile (PubChem CID 65263387) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 5-ethylsulfonyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-2,2-dimethylpentanenitrile
PubChem CID65263387
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name5-ethylsulfonyl-2,2-dimethylpentanenitrile
SMILESCCS(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C9H17NO2S/c1-4-13(11,12)7-5-6-9(2,3)8-10/h4-7H2,1-3H3
InChIKeyDMPBHFPPZPLXFX-UHFFFAOYSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
2-(4-cyano-4-methylpentyl)sulfonylacetic acid
CID 65256013
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
CID 103721391
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
CID 65253811
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile
CID 113336435
5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-ethylsulfonyl-2,2-dimethylpentanenitrile (CID 65263387) is 5-ethylsulfonyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-ethylsulfonyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-ethylsulfonyl-2,2-dimethylpentanenitrile is CCS(=O)(=O)CCCC(C)(C)C#N.
What is the InChIKey of 5-ethylsulfonyl-2,2-dimethylpentanenitrile?
The InChIKey is DMPBHFPPZPLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-13(11,12)7-5-6-9(2,3)8-10/h4-7H2,1-3H3.
What are the key properties of 5-ethylsulfonyl-2,2-dimethylpentanenitrile?
5-ethylsulfonyl-2,2-dimethylpentanenitrile has a molecular weight of 203.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65263387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).