2-(2-methylsulfonylethylsulfonyl)butanenitrile

C7H13NO4S2 — CID 63658308

IUPAC2-(2-methylsulfonylethylsulfonyl)butanenitrile
SMILESCCC(C#N)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H13NO4S2/c1-3-7(6-8)14(11,12)5-4-13(2,9)10/h7H,3-5H2,1-2H3
InChIKeyOHDOSYOLSVMZCH-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.25
Rot. Bonds5

About 2-(2-methylsulfonylethylsulfonyl)butanenitrile

2-(2-methylsulfonylethylsulfonyl)butanenitrile (PubChem CID 63658308) has the molecular formula C7H13NO4S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfonyl)butanenitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfonyl)butanenitrile
PubChem CID63658308
Molecular FormulaC7H13NO4S2
Molecular Weight239.32 g/mol
Exact Mass239.03
IUPAC Name2-(2-methylsulfonylethylsulfonyl)butanenitrile
SMILESCCC(C#N)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H13NO4S2/c1-3-7(6-8)14(11,12)5-4-13(2,9)10/h7H,3-5H2,1-2H3
InChIKeyOHDOSYOLSVMZCH-UHFFFAOYSA-N
XLogP-0.25
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfonyl)butanenitrile?
The IUPAC name of 2-(2-methylsulfonylethylsulfonyl)butanenitrile (CID 63658308) is 2-(2-methylsulfonylethylsulfonyl)butanenitrile.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfonyl)butanenitrile?
The canonical SMILES for 2-(2-methylsulfonylethylsulfonyl)butanenitrile is CCC(C#N)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylethylsulfonyl)butanenitrile?
The InChIKey is OHDOSYOLSVMZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S2/c1-3-7(6-8)14(11,12)5-4-13(2,9)10/h7H,3-5H2,1-2H3.
What are the key properties of 2-(2-methylsulfonylethylsulfonyl)butanenitrile?
2-(2-methylsulfonylethylsulfonyl)butanenitrile has a molecular weight of 239.32 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfonyl)butanenitrile is sourced from PubChem (CID 63658308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).