2-(benzylsulfonimidoyl)acetonitrile

C9H10N2OS — CID 112540626

IUPAC2-(benzylsulfonimidoyl)acetonitrile
SMILES[H]N=S(=O)(CC#N)Cc1ccccc1
InChIInChI=1S/C9H10N2OS/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5,11H,7-8H2
InChIKeyFRKIIQJGLHQXMK-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.76
Rot. Bonds3

About 2-(benzylsulfonimidoyl)acetonitrile

2-(benzylsulfonimidoyl)acetonitrile (PubChem CID 112540626) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(benzylsulfonimidoyl)acetonitrile.

Molecular Properties

Compound Name2-(benzylsulfonimidoyl)acetonitrile
PubChem CID112540626
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-(benzylsulfonimidoyl)acetonitrile
SMILES[H]N=S(=O)(CC#N)Cc1ccccc1
InChIInChI=1S/C9H10N2OS/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5,11H,7-8H2
InChIKeyFRKIIQJGLHQXMK-UHFFFAOYSA-N
XLogP1.76
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonimidoyl)acetonitrile?
The IUPAC name of 2-(benzylsulfonimidoyl)acetonitrile (CID 112540626) is 2-(benzylsulfonimidoyl)acetonitrile.
What is the SMILES notation for 2-(benzylsulfonimidoyl)acetonitrile?
The canonical SMILES for 2-(benzylsulfonimidoyl)acetonitrile is [H]N=S(=O)(CC#N)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonimidoyl)acetonitrile?
The InChIKey is FRKIIQJGLHQXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5,11H,7-8H2.
What are the key properties of 2-(benzylsulfonimidoyl)acetonitrile?
2-(benzylsulfonimidoyl)acetonitrile has a molecular weight of 194.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonimidoyl)acetonitrile is sourced from PubChem (CID 112540626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).