3-ethyl-2-methylsulfonylbenzonitrile

C10H11NO2S — CID 134579165

IUPAC3-ethyl-2-methylsulfonylbenzonitrile
SMILESCCc1cccc(C#N)c1S(C)(=O)=O
InChIInChI=1S/C10H11NO2S/c1-3-8-5-4-6-9(7-11)10(8)14(2,12)13/h4-6H,3H2,1-2H3
InChIKeyMLBHPGZXPTYILJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.52
Rot. Bonds2

About 3-ethyl-2-methylsulfonylbenzonitrile

3-ethyl-2-methylsulfonylbenzonitrile (PubChem CID 134579165) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-ethyl-2-methylsulfonylbenzonitrile
PubChem CID134579165
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name3-ethyl-2-methylsulfonylbenzonitrile
SMILESCCc1cccc(C#N)c1S(C)(=O)=O
InChIInChI=1S/C10H11NO2S/c1-3-8-5-4-6-9(7-11)10(8)14(2,12)13/h4-6H,3H2,1-2H3
InChIKeyMLBHPGZXPTYILJ-UHFFFAOYSA-N
XLogP1.52
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
(2-cyanophenyl)methyl methanesulfonate
CID 107936439
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-ethyl-2-methylsulfonylbenzamide;hydrochloride
CID 122516953
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-cyano-6-hydroxybenzenesulfonyl chloride
CID 55280805
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
N-(2-cyanophenyl)-2-(2,6-diethyl-N-methylsulfonylanilino)acetamide
CID 113154456
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfonylbenzonitrile?
The IUPAC name of 3-ethyl-2-methylsulfonylbenzonitrile (CID 134579165) is 3-ethyl-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-ethyl-2-methylsulfonylbenzonitrile?
The canonical SMILES for 3-ethyl-2-methylsulfonylbenzonitrile is CCc1cccc(C#N)c1S(C)(=O)=O.
What is the InChIKey of 3-ethyl-2-methylsulfonylbenzonitrile?
The InChIKey is MLBHPGZXPTYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-3-8-5-4-6-9(7-11)10(8)14(2,12)13/h4-6H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-methylsulfonylbenzonitrile?
3-ethyl-2-methylsulfonylbenzonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 134579165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).