3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C18H17NO2S — CID 4185636

IUPAC3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCc1ccc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-3-15-6-8-16(9-7-15)12-18(13-19)22(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3
InChIKeyKQZJXFCHWZTMMO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.90
Rot. Bonds4

About 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4185636) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID4185636
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCc1ccc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-3-15-6-8-16(9-7-15)12-18(13-19)22(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3
InChIKeyKQZJXFCHWZTMMO-UHFFFAOYSA-N
XLogP3.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.90
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

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Tosylacetonitrile
CID 79776
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
Di-2,4-xylyl sulfone
CID 78859
Tocris-1743
CID 6603741
Tocris-1744
CID 6604905

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4185636) is 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is CCc1ccc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is KQZJXFCHWZTMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-3-15-6-8-16(9-7-15)12-18(13-19)22(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 311.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4185636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).