4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile

C9H17NO2S — CID 65263141

IUPAC4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCOCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H17NO2S/c1-9(2,8-10)4-6-13(11)7-5-12-3/h4-7H2,1-3H3
InChIKeyLJDYICMHXUFYGN-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.32
Rot. Bonds6

About 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile

4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile (PubChem CID 65263141) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
PubChem CID65263141
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCOCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H17NO2S/c1-9(2,8-10)4-6-13(11)7-5-12-3/h4-7H2,1-3H3
InChIKeyLJDYICMHXUFYGN-UHFFFAOYSA-N
XLogP1.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038
sodium 3-cyano-3-methylbutane-1-sulfinate
CID 165453808
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
5-(2-methoxyethylsulfinyl)-2,2-dimethylpentan-1-amine
CID 81328261
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile (CID 65263141) is 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile is COCCS(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile?
The InChIKey is LJDYICMHXUFYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,8-10)4-6-13(11)7-5-12-3/h4-7H2,1-3H3.
What are the key properties of 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile?
4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile has a molecular weight of 203.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65263141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).