4-(2-hydroxyethylsulfonyl)butanenitrile

C6H11NO3S — CID 82183200

IUPAC4-(2-hydroxyethylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CCO
InChIInChI=1S/C6H11NO3S/c7-3-1-2-5-11(9,10)6-4-8/h8H,1-2,4-6H2
InChIKeyIEHZMZUEGDJEMD-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.30
Rot. Bonds5

About 4-(2-hydroxyethylsulfonyl)butanenitrile

4-(2-hydroxyethylsulfonyl)butanenitrile (PubChem CID 82183200) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfonyl)butanenitrile
PubChem CID82183200
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name4-(2-hydroxyethylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CCO
InChIInChI=1S/C6H11NO3S/c7-3-1-2-5-11(9,10)6-4-8/h8H,1-2,4-6H2
InChIKeyIEHZMZUEGDJEMD-UHFFFAOYSA-N
XLogP-0.30
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfonyl)butanenitrile?
The IUPAC name of 4-(2-hydroxyethylsulfonyl)butanenitrile (CID 82183200) is 4-(2-hydroxyethylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(2-hydroxyethylsulfonyl)butanenitrile?
The canonical SMILES for 4-(2-hydroxyethylsulfonyl)butanenitrile is N#CCCCS(=O)(=O)CCO.
What is the InChIKey of 4-(2-hydroxyethylsulfonyl)butanenitrile?
The InChIKey is IEHZMZUEGDJEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c7-3-1-2-5-11(9,10)6-4-8/h8H,1-2,4-6H2.
What are the key properties of 4-(2-hydroxyethylsulfonyl)butanenitrile?
4-(2-hydroxyethylsulfonyl)butanenitrile has a molecular weight of 177.22 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfonyl)butanenitrile is sourced from PubChem (CID 82183200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).