2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile

C12H23NO2S — CID 103721391

IUPAC2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
SMILESCC(C)C(C)S(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C12H23NO2S/c1-10(2)11(3)16(14,15)8-6-7-12(4,5)9-13/h10-11H,6-8H2,1-5H3
InChIKeyHBFPVTXPZGZADK-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.78
Rot. Bonds6

About 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile

2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile (PubChem CID 103721391) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
PubChem CID103721391
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
SMILESCC(C)C(C)S(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C12H23NO2S/c1-10(2)11(3)16(14,15)8-6-7-12(4,5)9-13/h10-11H,6-8H2,1-5H3
InChIKeyHBFPVTXPZGZADK-UHFFFAOYSA-N
XLogP2.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2-(4-cyano-4-methylpentyl)sulfonylacetic acid
CID 65256013
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
CID 65253811
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
1-chloro-5-(3-methylbutan-2-ylsulfonyl)pentane
CID 107747028
4-(3-amino-2-methylpropyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81202180
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
5-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethylpentanenitrile
CID 65257362
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile (CID 103721391) is 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile is CC(C)C(C)S(=O)(=O)CCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile?
The InChIKey is HBFPVTXPZGZADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)11(3)16(14,15)8-6-7-12(4,5)9-13/h10-11H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile?
2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile has a molecular weight of 245.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile is sourced from PubChem (CID 103721391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).