4-ethylsulfonylbenzonitrile

C9H9NO2S — CID 23060675

IUPAC4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyAGEMDQAWPNGQLE-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.35
Rot. Bonds2

About 4-ethylsulfonylbenzonitrile

4-ethylsulfonylbenzonitrile (PubChem CID 23060675) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-ethylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-ethylsulfonylbenzonitrile
PubChem CID23060675
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyAGEMDQAWPNGQLE-UHFFFAOYSA-N
XLogP1.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tosylmethyl isocyanide
CID 161915
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
4-Cyanobenzenesulfonyl chloride
CID 39497
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
4-methyl-N-[methyl(propyl)-lambda~4~-sulfanylidene]benzenesulfonamide
CID 9554254

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonylbenzonitrile?
The IUPAC name of 4-ethylsulfonylbenzonitrile (CID 23060675) is 4-ethylsulfonylbenzonitrile.
What is the SMILES notation for 4-ethylsulfonylbenzonitrile?
The canonical SMILES for 4-ethylsulfonylbenzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-ethylsulfonylbenzonitrile?
The InChIKey is AGEMDQAWPNGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3.
What are the key properties of 4-ethylsulfonylbenzonitrile?
4-ethylsulfonylbenzonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonylbenzonitrile is sourced from PubChem (CID 23060675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).