4-amino-2-bromo-5-fluorobenzenethiol

C6H5BrFNS — CID 14517550

IUPAC4-amino-2-bromo-5-fluorobenzenethiol
SMILESNc1cc(Br)c(S)cc1F
InChIInChI=1S/C6H5BrFNS/c7-3-1-5(9)4(8)2-6(3)10/h1-2,10H,9H2
InChIKeySHIJOYLBCFRCGQ-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.46
Rot. Bonds

About 4-amino-2-bromo-5-fluorobenzenethiol

4-amino-2-bromo-5-fluorobenzenethiol (PubChem CID 14517550) has the molecular formula C6H5BrFNS and a molecular weight of 222.08 g/mol. Its IUPAC name is 4-amino-2-bromo-5-fluorobenzenethiol.

Molecular Properties

Compound Name4-amino-2-bromo-5-fluorobenzenethiol
PubChem CID14517550
Molecular FormulaC6H5BrFNS
Molecular Weight222.08 g/mol
Exact Mass220.93
IUPAC Name4-amino-2-bromo-5-fluorobenzenethiol
SMILESNc1cc(Br)c(S)cc1F
InChIInChI=1S/C6H5BrFNS/c7-3-1-5(9)4(8)2-6(3)10/h1-2,10H,9H2
InChIKeySHIJOYLBCFRCGQ-UHFFFAOYSA-N
XLogP2.46
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-5-fluorobenzenethiol?
The IUPAC name of 4-amino-2-bromo-5-fluorobenzenethiol (CID 14517550) is 4-amino-2-bromo-5-fluorobenzenethiol.
What is the SMILES notation for 4-amino-2-bromo-5-fluorobenzenethiol?
The canonical SMILES for 4-amino-2-bromo-5-fluorobenzenethiol is Nc1cc(Br)c(S)cc1F.
What is the InChIKey of 4-amino-2-bromo-5-fluorobenzenethiol?
The InChIKey is SHIJOYLBCFRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFNS/c7-3-1-5(9)4(8)2-6(3)10/h1-2,10H,9H2.
What are the key properties of 4-amino-2-bromo-5-fluorobenzenethiol?
4-amino-2-bromo-5-fluorobenzenethiol has a molecular weight of 222.08 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-5-fluorobenzenethiol is sourced from PubChem (CID 14517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).