4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile

C9H17NO3S — CID 65263131

IUPAC4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCOCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H17NO3S/c1-9(2,8-10)4-6-14(11,12)7-5-13-3/h4-7H2,1-3H3
InChIKeyVVXLLCCFKMZRED-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.99
Rot. Bonds6

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

4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile (PubChem CID 65263131) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile
PubChem CID65263131
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCOCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H17NO3S/c1-9(2,8-10)4-6-14(11,12)7-5-13-3/h4-7H2,1-3H3
InChIKeyVVXLLCCFKMZRED-UHFFFAOYSA-N
XLogP0.99
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile (CID 65263131) is 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile is COCCS(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile?
The InChIKey is VVXLLCCFKMZRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,8-10)4-6-14(11,12)7-5-13-3/h4-7H2,1-3H3.
What are the key properties of 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile?
4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile has a molecular weight of 219.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfonyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65263131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).