2-(4-ethylsulfonylphenyl)prop-2-enenitrile

C11H11NO2S — CID 116843132

IUPAC2-(4-ethylsulfonylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C11H11NO2S/c1-3-15(13,14)11-6-4-10(5-7-11)9(2)8-12/h4-7H,2-3H2,1H3
InChIKeyBPUPSJKZUYMWEU-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.02
Rot. Bonds3

About 2-(4-ethylsulfonylphenyl)prop-2-enenitrile

2-(4-ethylsulfonylphenyl)prop-2-enenitrile (PubChem CID 116843132) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)prop-2-enenitrile
PubChem CID116843132
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(4-ethylsulfonylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C11H11NO2S/c1-3-15(13,14)11-6-4-10(5-7-11)9(2)8-12/h4-7H,2-3H2,1H3
InChIKeyBPUPSJKZUYMWEU-UHFFFAOYSA-N
XLogP2.02
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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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-(Methylthio)benzonitrile
CID 590960

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-ethylsulfonylphenyl)prop-2-enenitrile (CID 116843132) is 2-(4-ethylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)prop-2-enenitrile is C=C(C#N)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is BPUPSJKZUYMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-15(13,14)11-6-4-10(5-7-11)9(2)8-12/h4-7H,2-3H2,1H3.
What are the key properties of 2-(4-ethylsulfonylphenyl)prop-2-enenitrile?
2-(4-ethylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 221.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 116843132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).