2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile

C11H21NOS — CID 65263089

IUPAC2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
SMILESCC(C)CS(=O)CCCC(C)(C)C#N
InChIInChI=1S/C11H21NOS/c1-10(2)8-14(13)7-5-6-11(3,4)9-12/h10H,5-8H2,1-4H3
InChIKeyNNXISTISDBSSJD-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.72
Rot. Bonds6

About 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile

2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile (PubChem CID 65263089) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
PubChem CID65263089
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
SMILESCC(C)CS(=O)CCCC(C)(C)C#N
InChIInChI=1S/C11H21NOS/c1-10(2)8-14(13)7-5-6-11(3,4)9-12/h10H,5-8H2,1-4H3
InChIKeyNNXISTISDBSSJD-UHFFFAOYSA-N
XLogP2.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714902
5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
CID 96807947
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891
sodium 3-cyano-3-methylbutane-1-sulfinate
CID 165453808

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile (CID 65263089) is 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile is CC(C)CS(=O)CCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile?
The InChIKey is NNXISTISDBSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-10(2)8-14(13)7-5-6-11(3,4)9-12/h10H,5-8H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile?
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile has a molecular weight of 215.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile is sourced from PubChem (CID 65263089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).