3-(2-methoxyethylsulfonyl)butanenitrile

C7H13NO3S — CID 64691822

IUPAC3-(2-methoxyethylsulfonyl)butanenitrile
SMILESCOCCS(=O)(=O)C(C)CC#N
InChIInChI=1S/C7H13NO3S/c1-7(3-4-8)12(9,10)6-5-11-2/h7H,3,5-6H2,1-2H3
InChIKeyWJKDSSYBJGMYGN-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.35
Rot. Bonds5

About 3-(2-methoxyethylsulfonyl)butanenitrile

3-(2-methoxyethylsulfonyl)butanenitrile (PubChem CID 64691822) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfonyl)butanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfonyl)butanenitrile
PubChem CID64691822
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-(2-methoxyethylsulfonyl)butanenitrile
SMILESCOCCS(=O)(=O)C(C)CC#N
InChIInChI=1S/C7H13NO3S/c1-7(3-4-8)12(9,10)6-5-11-2/h7H,3,5-6H2,1-2H3
InChIKeyWJKDSSYBJGMYGN-UHFFFAOYSA-N
XLogP0.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfonyl)butanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfonyl)butanenitrile (CID 64691822) is 3-(2-methoxyethylsulfonyl)butanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfonyl)butanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfonyl)butanenitrile is COCCS(=O)(=O)C(C)CC#N.
What is the InChIKey of 3-(2-methoxyethylsulfonyl)butanenitrile?
The InChIKey is WJKDSSYBJGMYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(3-4-8)12(9,10)6-5-11-2/h7H,3,5-6H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfonyl)butanenitrile?
3-(2-methoxyethylsulfonyl)butanenitrile has a molecular weight of 191.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfonyl)butanenitrile is sourced from PubChem (CID 64691822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).