2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile

C13H12N2O3S — CID 11173439

IUPAC2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile
SMILESCC(C(=O)c1cccc(S(C)(=O)=O)c1)C(C#N)C#N
InChIInChI=1S/C13H12N2O3S/c1-9(11(7-14)8-15)13(16)10-4-3-5-12(6-10)19(2,17)18/h3-6,9,11H,1-2H3
InChIKeyFIYLTYKNRYFCQI-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.57
Rot. Bonds4

About 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile

2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile (PubChem CID 11173439) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile
PubChem CID11173439
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile
SMILESCC(C(=O)c1cccc(S(C)(=O)=O)c1)C(C#N)C#N
InChIInChI=1S/C13H12N2O3S/c1-9(11(7-14)8-15)13(16)10-4-3-5-12(6-10)19(2,17)18/h3-6,9,11H,1-2H3
InChIKeyFIYLTYKNRYFCQI-UHFFFAOYSA-N
XLogP1.57
TPSA98.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile (CID 11173439) is 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile is CC(C(=O)c1cccc(S(C)(=O)=O)c1)C(C#N)C#N.
What is the InChIKey of 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile?
The InChIKey is FIYLTYKNRYFCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9(11(7-14)8-15)13(16)10-4-3-5-12(6-10)19(2,17)18/h3-6,9,11H,1-2H3.
What are the key properties of 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile?
2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile has a molecular weight of 276.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile is sourced from PubChem (CID 11173439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).