4-propylsulfonylbenzene-1,2-dicarbonitrile

C11H10N2O2S — CID 91807711

IUPAC4-propylsulfonylbenzene-1,2-dicarbonitrile
SMILESCCCS(=O)(=O)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C11H10N2O2S/c1-2-5-16(14,15)11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3
InChIKeyQOCVCVZOZMNEOG-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.61
Rot. Bonds3

About 4-propylsulfonylbenzene-1,2-dicarbonitrile

4-propylsulfonylbenzene-1,2-dicarbonitrile (PubChem CID 91807711) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-propylsulfonylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-propylsulfonylbenzene-1,2-dicarbonitrile
PubChem CID91807711
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-propylsulfonylbenzene-1,2-dicarbonitrile
SMILESCCCS(=O)(=O)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C11H10N2O2S/c1-2-5-16(14,15)11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3
InChIKeyQOCVCVZOZMNEOG-UHFFFAOYSA-N
XLogP1.61
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-propylsulfonylbenzene-1,2-dicarbonitrile (CID 91807711) is 4-propylsulfonylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-propylsulfonylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-propylsulfonylbenzene-1,2-dicarbonitrile is CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-propylsulfonylbenzene-1,2-dicarbonitrile?
The InChIKey is QOCVCVZOZMNEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-2-5-16(14,15)11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-propylsulfonylbenzene-1,2-dicarbonitrile?
4-propylsulfonylbenzene-1,2-dicarbonitrile has a molecular weight of 234.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 91807711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).