(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile

C8H9NO2S — CID 122468637

IUPAC(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C)S(C)(=O)=O
InChIInChI=1S/C8H9NO2S/c1-4-8(6-9)5-7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5+
InChIKeyRNXHWOVIVYZUPD-VMPITWQZSA-N
MW183.23 g/mol
LogP1.18
Rot. Bonds3

About (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile

(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile (PubChem CID 122468637) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
PubChem CID122468637
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C)S(C)(=O)=O
InChIInChI=1S/C8H9NO2S/c1-4-8(6-9)5-7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5+
InChIKeyRNXHWOVIVYZUPD-VMPITWQZSA-N
XLogP1.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
CID 143876446
(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
CID 143547944
(2E,6Z)-2-ethenyl-8-methyl-4,5-dimethylidenenona-2,6,8-trienenitrile
CID 153394347
(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
CID 142529820
(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
CID 142529834
(2Z)-2-(chloromethylidene)but-3-enenitrile
CID 14047701
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
CID 163488499
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
CID 89485167

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile (CID 122468637) is (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile is C=C/C(C#N)=C\C(=C)S(C)(=O)=O.
What is the InChIKey of (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile?
The InChIKey is RNXHWOVIVYZUPD-VMPITWQZSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-4-8(6-9)5-7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5+.
What are the key properties of (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile?
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile has a molecular weight of 183.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile is sourced from PubChem (CID 122468637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).