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

C12H13NO3S — CID 3806888

IUPAC3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3S/c1-3-16-9-12(8-13)17(14,15)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyGNNXZSXVDRKEBX-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.17
Rot. Bonds4

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

3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 3806888) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID3806888
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3S/c1-3-16-9-12(8-13)17(14,15)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyGNNXZSXVDRKEBX-UHFFFAOYSA-N
XLogP2.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 3806888) is 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile is CCOC=C(C#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is GNNXZSXVDRKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-16-9-12(8-13)17(14,15)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 251.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).