3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile

C12H15NO3S — CID 71563431

IUPAC3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
SMILESCCOc1ccc(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO3S/c1-3-16-11-5-6-12(10(2)9-11)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyGTBGHKTYXZHHSC-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.08
Rot. Bonds5

About 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile

3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile (PubChem CID 71563431) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
PubChem CID71563431
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
SMILESCCOc1ccc(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO3S/c1-3-16-11-5-6-12(10(2)9-11)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyGTBGHKTYXZHHSC-UHFFFAOYSA-N
XLogP2.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
CID 82914658
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
4-(3-ethoxyphenoxy)-2-methylbenzenesulfonamide
CID 62337650
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479
4-(4-ethoxy-2-ethylphenyl)butanenitrile
CID 83941707
4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
N-(4-ethoxy-2-methylphenyl)ethanesulfonamide
CID 61063373
(2R)-2-[(4-ethoxy-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 94812873

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile (CID 71563431) is 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile is CCOc1ccc(S(=O)(=O)CCC#N)c(C)c1.
What is the InChIKey of 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile?
The InChIKey is GTBGHKTYXZHHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-16-11-5-6-12(10(2)9-11)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile?
3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile has a molecular weight of 253.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 71563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).