4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile

C7H4BrNO2S — CID 156790121

IUPAC4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(Br)=CC1=S(=O)=O
InChIInChI=1S/C7H4BrNO2S/c8-6-2-1-5(4-9)7(3-6)12(10)11/h1-3,5H
InChIKeyOWZKNCFJAWVXDY-UHFFFAOYSA-N
MW246.09 g/mol
LogP1.03
Rot. Bonds

About 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile

4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 156790121) has the molecular formula C7H4BrNO2S and a molecular weight of 246.09 g/mol. Its IUPAC name is 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID156790121
Molecular FormulaC7H4BrNO2S
Molecular Weight246.09 g/mol
Exact Mass244.91
IUPAC Name4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(Br)=CC1=S(=O)=O
InChIInChI=1S/C7H4BrNO2S/c8-6-2-1-5(4-9)7(3-6)12(10)11/h1-3,5H
InChIKeyOWZKNCFJAWVXDY-UHFFFAOYSA-N
XLogP1.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 51.03
H-Bond Donors ≤ 50
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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Related Compounds

4-bromocyclohexa-2,4-diene-1-carbonitrile
CID 122535924
2,6-bis(sulfanylidene)-3H-pyridine-3-carbonitrile
CID 154732142
6-tert-butyl-2-oxo-3H-pyridine-3-carbonitrile
CID 73177817
7-bromo-4aH-quinazolin-4-one
CID 71304026
3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
CID 123458953
(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
CID 12524166
4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol
CID 142711743
6-sulfonylcyclohexa-2,4-dien-1-amine
CID 87974308
6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile
CID 138718105
CID 173064458
CID 173064458
4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde
CID 88663768
6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88641364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile (CID 156790121) is 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(Br)=CC1=S(=O)=O.
What is the InChIKey of 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is OWZKNCFJAWVXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO2S/c8-6-2-1-5(4-9)7(3-6)12(10)11/h1-3,5H.
What are the key properties of 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile?
4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 246.09 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 156790121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).