3-propylsulfonylbenzene-1,2-dicarbonitrile

C11H10N2O2S — CID 10776047

IUPAC3-propylsulfonylbenzene-1,2-dicarbonitrile
SMILESCCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C11H10N2O2S/c1-2-6-16(14,15)11-5-3-4-9(7-12)10(11)8-13/h3-5H,2,6H2,1H3
InChIKeyMNAKVTOOAJTUIN-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.61
Rot. Bonds3

About 3-propylsulfonylbenzene-1,2-dicarbonitrile

3-propylsulfonylbenzene-1,2-dicarbonitrile (PubChem CID 10776047) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-propylsulfonylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-propylsulfonylbenzene-1,2-dicarbonitrile
PubChem CID10776047
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-propylsulfonylbenzene-1,2-dicarbonitrile
SMILESCCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C11H10N2O2S/c1-2-6-16(14,15)11-5-3-4-9(7-12)10(11)8-13/h3-5H,2,6H2,1H3
InChIKeyMNAKVTOOAJTUIN-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 3-propylsulfonylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-propylsulfonylbenzene-1,2-dicarbonitrile (CID 10776047) is 3-propylsulfonylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-propylsulfonylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-propylsulfonylbenzene-1,2-dicarbonitrile is CCCS(=O)(=O)c1cccc(C#N)c1C#N.
What is the InChIKey of 3-propylsulfonylbenzene-1,2-dicarbonitrile?
The InChIKey is MNAKVTOOAJTUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-2-6-16(14,15)11-5-3-4-9(7-12)10(11)8-13/h3-5H,2,6H2,1H3.
What are the key properties of 3-propylsulfonylbenzene-1,2-dicarbonitrile?
3-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 3-propylsulfonylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 10776047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).