3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile

C9H11NO2S — CID 123429633

IUPAC3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile
SMILESCC=CC=C(C)S(=O)(=O)C=CC#N
InChIInChI=1S/C9H11NO2S/c1-3-4-6-9(2)13(11,12)8-5-7-10/h3-6,8H,1-2H3
InChIKeyNUJBNDKUGSDEEO-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.92
Rot. Bonds3

About 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile

3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile (PubChem CID 123429633) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile
PubChem CID123429633
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile
SMILESCC=CC=C(C)S(=O)(=O)C=CC#N
InChIInChI=1S/C9H11NO2S/c1-3-4-6-9(2)13(11,12)8-5-7-10/h3-6,8H,1-2H3
InChIKeyNUJBNDKUGSDEEO-UHFFFAOYSA-N
XLogP1.92
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile (CID 123429633) is 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile is CC=CC=C(C)S(=O)(=O)C=CC#N.
What is the InChIKey of 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile?
The InChIKey is NUJBNDKUGSDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-4-6-9(2)13(11,12)8-5-7-10/h3-6,8H,1-2H3.
What are the key properties of 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile?
3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile has a molecular weight of 197.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 123429633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).