5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine

C8H9NO2S — CID 88626452

IUPAC5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CC=CC(N)C1=S(=O)=O
InChIInChI=1S/C8H9NO2S/c1-2-6-4-3-5-7(9)8(6)12(10)11/h2-5,7H,1,9H2
InChIKeyXUWGMEKAEPHTLA-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.05
Rot. Bonds1

About 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine

5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 88626452) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
PubChem CID88626452
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CC=CC(N)C1=S(=O)=O
InChIInChI=1S/C8H9NO2S/c1-2-6-4-3-5-7(9)8(6)12(10)11/h2-5,7H,1,9H2
InChIKeyXUWGMEKAEPHTLA-UHFFFAOYSA-N
XLogP0.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine (CID 88626452) is 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine is C=CC1=CC=CC(N)C1=S(=O)=O.
What is the InChIKey of 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is XUWGMEKAEPHTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-6-4-3-5-7(9)8(6)12(10)11/h2-5,7H,1,9H2.
What are the key properties of 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 183.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88626452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).