2-(benzenesulfonyl)propanedinitrile

C9H6N2O2S — CID 20715357

IUPAC2-(benzenesulfonyl)propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H
InChIKeyYIJLUZJFYUEFJY-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.88
Rot. Bonds2

About 2-(benzenesulfonyl)propanedinitrile

2-(benzenesulfonyl)propanedinitrile (PubChem CID 20715357) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-(benzenesulfonyl)propanedinitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)propanedinitrile
PubChem CID20715357
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name2-(benzenesulfonyl)propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H
InChIKeyYIJLUZJFYUEFJY-UHFFFAOYSA-N
XLogP0.88
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)propanedinitrile?
The IUPAC name of 2-(benzenesulfonyl)propanedinitrile (CID 20715357) is 2-(benzenesulfonyl)propanedinitrile.
What is the SMILES notation for 2-(benzenesulfonyl)propanedinitrile?
The canonical SMILES for 2-(benzenesulfonyl)propanedinitrile is N#CC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)propanedinitrile?
The InChIKey is YIJLUZJFYUEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H.
What are the key properties of 2-(benzenesulfonyl)propanedinitrile?
2-(benzenesulfonyl)propanedinitrile has a molecular weight of 206.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)propanedinitrile is sourced from PubChem (CID 20715357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).