(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

C13H15NO2S — CID 5353432

IUPAC(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+
InChIKeyVHKZGNPOHPFPER-ONNFQVAWSA-N
MW249.34 g/mol
LogP2.80
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile (PubChem CID 5353432) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
PubChem CID5353432
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+
InChIKeyVHKZGNPOHPFPER-ONNFQVAWSA-N
XLogP2.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile (CID 5353432) is (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile is CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is VHKZGNPOHPFPER-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+.
What are the key properties of (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 249.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 5353432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).