2-prop-1-en-2-ylsulfonylpropanedinitrile

C6H6N2O2S — CID 18517212

IUPAC2-prop-1-en-2-ylsulfonylpropanedinitrile
SMILESC=C(C)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C6H6N2O2S/c1-5(2)11(9,10)6(3-7)4-8/h6H,1H2,2H3
InChIKeyXHDILMWYZBXIOA-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.35
Rot. Bonds2

About 2-prop-1-en-2-ylsulfonylpropanedinitrile

2-prop-1-en-2-ylsulfonylpropanedinitrile (PubChem CID 18517212) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-prop-1-en-2-ylsulfonylpropanedinitrile.

Molecular Properties

Compound Name2-prop-1-en-2-ylsulfonylpropanedinitrile
PubChem CID18517212
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-prop-1-en-2-ylsulfonylpropanedinitrile
SMILESC=C(C)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C6H6N2O2S/c1-5(2)11(9,10)6(3-7)4-8/h6H,1H2,2H3
InChIKeyXHDILMWYZBXIOA-UHFFFAOYSA-N
XLogP0.35
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylsulfonylpropanedinitrile?
The IUPAC name of 2-prop-1-en-2-ylsulfonylpropanedinitrile (CID 18517212) is 2-prop-1-en-2-ylsulfonylpropanedinitrile.
What is the SMILES notation for 2-prop-1-en-2-ylsulfonylpropanedinitrile?
The canonical SMILES for 2-prop-1-en-2-ylsulfonylpropanedinitrile is C=C(C)S(=O)(=O)C(C#N)C#N.
What is the InChIKey of 2-prop-1-en-2-ylsulfonylpropanedinitrile?
The InChIKey is XHDILMWYZBXIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-5(2)11(9,10)6(3-7)4-8/h6H,1H2,2H3.
What are the key properties of 2-prop-1-en-2-ylsulfonylpropanedinitrile?
2-prop-1-en-2-ylsulfonylpropanedinitrile has a molecular weight of 170.19 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylsulfonylpropanedinitrile is sourced from PubChem (CID 18517212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).