2-methylsulfonylpropanedinitrile

C4H4N2O2S — CID 11980818

IUPAC2-methylsulfonylpropanedinitrile
SMILESCS(=O)(=O)C(C#N)C#N
InChIInChI=1S/C4H4N2O2S/c1-9(7,8)4(2-5)3-6/h4H,1H3
InChIKeyDSWZBKUBUARMNY-UHFFFAOYSA-N
MW144.16 g/mol
LogP-0.55
Rot. Bonds1

About 2-methylsulfonylpropanedinitrile

2-methylsulfonylpropanedinitrile (PubChem CID 11980818) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is 2-methylsulfonylpropanedinitrile.

Molecular Properties

Compound Name2-methylsulfonylpropanedinitrile
PubChem CID11980818
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Name2-methylsulfonylpropanedinitrile
SMILESCS(=O)(=O)C(C#N)C#N
InChIInChI=1S/C4H4N2O2S/c1-9(7,8)4(2-5)3-6/h4H,1H3
InChIKeyDSWZBKUBUARMNY-UHFFFAOYSA-N
XLogP-0.55
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpropanedinitrile?
The IUPAC name of 2-methylsulfonylpropanedinitrile (CID 11980818) is 2-methylsulfonylpropanedinitrile.
What is the SMILES notation for 2-methylsulfonylpropanedinitrile?
The canonical SMILES for 2-methylsulfonylpropanedinitrile is CS(=O)(=O)C(C#N)C#N.
What is the InChIKey of 2-methylsulfonylpropanedinitrile?
The InChIKey is DSWZBKUBUARMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c1-9(7,8)4(2-5)3-6/h4H,1H3.
What are the key properties of 2-methylsulfonylpropanedinitrile?
2-methylsulfonylpropanedinitrile has a molecular weight of 144.16 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpropanedinitrile is sourced from PubChem (CID 11980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).