2,3-dimethyl-2-methylsulfonylbutanenitrile

C7H13NO2S — CID 89095113

IUPAC2,3-dimethyl-2-methylsulfonylbutanenitrile
SMILESCC(C)C(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C7H13NO2S/c1-6(2)7(3,5-8)11(4,9)10/h6H,1-4H3
InChIKeyUSUUMQNSYHMFAX-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.97
Rot. Bonds2

About 2,3-dimethyl-2-methylsulfonylbutanenitrile

2,3-dimethyl-2-methylsulfonylbutanenitrile (PubChem CID 89095113) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2,3-dimethyl-2-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name2,3-dimethyl-2-methylsulfonylbutanenitrile
PubChem CID89095113
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2,3-dimethyl-2-methylsulfonylbutanenitrile
SMILESCC(C)C(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C7H13NO2S/c1-6(2)7(3,5-8)11(4,9)10/h6H,1-4H3
InChIKeyUSUUMQNSYHMFAX-UHFFFAOYSA-N
XLogP0.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-methylsulfonylbutanenitrile?
The IUPAC name of 2,3-dimethyl-2-methylsulfonylbutanenitrile (CID 89095113) is 2,3-dimethyl-2-methylsulfonylbutanenitrile.
What is the SMILES notation for 2,3-dimethyl-2-methylsulfonylbutanenitrile?
The canonical SMILES for 2,3-dimethyl-2-methylsulfonylbutanenitrile is CC(C)C(C)(C#N)S(C)(=O)=O.
What is the InChIKey of 2,3-dimethyl-2-methylsulfonylbutanenitrile?
The InChIKey is USUUMQNSYHMFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(2)7(3,5-8)11(4,9)10/h6H,1-4H3.
What are the key properties of 2,3-dimethyl-2-methylsulfonylbutanenitrile?
2,3-dimethyl-2-methylsulfonylbutanenitrile has a molecular weight of 175.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-methylsulfonylbutanenitrile is sourced from PubChem (CID 89095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).