3-bromo-2-ethenyl-4-fluorobenzenethiol

C8H6BrFS — CID 118165018

IUPAC3-bromo-2-ethenyl-4-fluorobenzenethiol
SMILESC=Cc1c(S)ccc(F)c1Br
InChIInChI=1S/C8H6BrFS/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4,11H,1H2
InChIKeyXYOZNRHWVDYRKZ-UHFFFAOYSA-N
MW233.10 g/mol
LogP3.52
Rot. Bonds1

About 3-bromo-2-ethenyl-4-fluorobenzenethiol

3-bromo-2-ethenyl-4-fluorobenzenethiol (PubChem CID 118165018) has the molecular formula C8H6BrFS and a molecular weight of 233.10 g/mol. Its IUPAC name is 3-bromo-2-ethenyl-4-fluorobenzenethiol.

Molecular Properties

Compound Name3-bromo-2-ethenyl-4-fluorobenzenethiol
PubChem CID118165018
Molecular FormulaC8H6BrFS
Molecular Weight233.10 g/mol
Exact Mass231.94
IUPAC Name3-bromo-2-ethenyl-4-fluorobenzenethiol
SMILESC=Cc1c(S)ccc(F)c1Br
InChIInChI=1S/C8H6BrFS/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4,11H,1H2
InChIKeyXYOZNRHWVDYRKZ-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethenyl-4-fluorobenzenethiol?
The IUPAC name of 3-bromo-2-ethenyl-4-fluorobenzenethiol (CID 118165018) is 3-bromo-2-ethenyl-4-fluorobenzenethiol.
What is the SMILES notation for 3-bromo-2-ethenyl-4-fluorobenzenethiol?
The canonical SMILES for 3-bromo-2-ethenyl-4-fluorobenzenethiol is C=Cc1c(S)ccc(F)c1Br.
What is the InChIKey of 3-bromo-2-ethenyl-4-fluorobenzenethiol?
The InChIKey is XYOZNRHWVDYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFS/c1-2-5-7(11)4-3-6(10)8(5)9/h2-4,11H,1H2.
What are the key properties of 3-bromo-2-ethenyl-4-fluorobenzenethiol?
3-bromo-2-ethenyl-4-fluorobenzenethiol has a molecular weight of 233.10 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethenyl-4-fluorobenzenethiol is sourced from PubChem (CID 118165018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).