4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile

C10H8N2O2S — CID 22095870

IUPAC4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
SMILESCc1cc(C#N)c(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3
InChIKeyLRQLNEKPJRQSTG-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.14
Rot. Bonds1

About 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile

4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile (PubChem CID 22095870) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
PubChem CID22095870
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
SMILESCc1cc(C#N)c(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3
InChIKeyLRQLNEKPJRQSTG-UHFFFAOYSA-N
XLogP1.14
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile (CID 22095870) is 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile is Cc1cc(C#N)c(C#N)cc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The InChIKey is LRQLNEKPJRQSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3.
What are the key properties of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 22095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).