5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile

C8H9NO2S — CID 89073503

IUPAC5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESCS(=O)(=O)C1=CC=CC(C#N)C1
InChIInChI=1S/C8H9NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-4,7H,5H2,1H3
InChIKeyOVBBOXRGDROUJU-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.01
Rot. Bonds1

About 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile

5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 89073503) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID89073503
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESCS(=O)(=O)C1=CC=CC(C#N)C1
InChIInChI=1S/C8H9NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-4,7H,5H2,1H3
InChIKeyOVBBOXRGDROUJU-UHFFFAOYSA-N
XLogP1.01
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile (CID 89073503) is 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile is CS(=O)(=O)C1=CC=CC(C#N)C1.
What is the InChIKey of 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is OVBBOXRGDROUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-4,7H,5H2,1H3.
What are the key properties of 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile?
5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 183.23 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 89073503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).