2-(benzenesulfonyl)butanenitrile

C10H11NO2S — CID 15191920

IUPAC2-(benzenesulfonyl)butanenitrile
SMILESCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO2S/c1-2-9(8-11)14(12,13)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
InChIKeyWQEPKVYFZABXPJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.76
Rot. Bonds3

About 2-(benzenesulfonyl)butanenitrile

2-(benzenesulfonyl)butanenitrile (PubChem CID 15191920) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)butanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)butanenitrile
PubChem CID15191920
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(benzenesulfonyl)butanenitrile
SMILESCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO2S/c1-2-9(8-11)14(12,13)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
InChIKeyWQEPKVYFZABXPJ-UHFFFAOYSA-N
XLogP1.76
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)butanenitrile?
The IUPAC name of 2-(benzenesulfonyl)butanenitrile (CID 15191920) is 2-(benzenesulfonyl)butanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)butanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)butanenitrile is CCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)butanenitrile?
The InChIKey is WQEPKVYFZABXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-9(8-11)14(12,13)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)butanenitrile?
2-(benzenesulfonyl)butanenitrile has a molecular weight of 209.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)butanenitrile is sourced from PubChem (CID 15191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).