3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile

C12H15NO2S — CID 4038790

IUPAC3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
SMILESCc1cc(C)c(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyKZQCODJYLKCGKT-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.30
Rot. Bonds3

About 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile

3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile (PubChem CID 4038790) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
PubChem CID4038790
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
SMILESCc1cc(C)c(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyKZQCODJYLKCGKT-UHFFFAOYSA-N
XLogP2.30
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile (CID 4038790) is 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile is Cc1cc(C)c(S(=O)(=O)CCC#N)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile?
The InChIKey is KZQCODJYLKCGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile?
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 4038790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).