4-bromo-2-ethylsulfanyl-5-fluoroaniline

C8H9BrFNS — CID 116736796

IUPAC4-bromo-2-ethylsulfanyl-5-fluoroaniline
SMILESCCSc1cc(Br)c(F)cc1N
InChIInChI=1S/C8H9BrFNS/c1-2-12-8-3-5(9)6(10)4-7(8)11/h3-4H,2,11H2,1H3
InChIKeyHYKXUVQGDGAZLM-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-2-ethylsulfanyl-5-fluoroaniline

4-bromo-2-ethylsulfanyl-5-fluoroaniline (PubChem CID 116736796) has the molecular formula C8H9BrFNS and a molecular weight of 250.14 g/mol. Its IUPAC name is 4-bromo-2-ethylsulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-ethylsulfanyl-5-fluoroaniline
PubChem CID116736796
Molecular FormulaC8H9BrFNS
Molecular Weight250.14 g/mol
Exact Mass248.96
IUPAC Name4-bromo-2-ethylsulfanyl-5-fluoroaniline
SMILESCCSc1cc(Br)c(F)cc1N
InChIInChI=1S/C8H9BrFNS/c1-2-12-8-3-5(9)6(10)4-7(8)11/h3-4H,2,11H2,1H3
InChIKeyHYKXUVQGDGAZLM-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-4,5-difluoroaniline
CID 130536650
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233327
4-ethoxy-2-ethylsulfanyl-5-fluoroaniline
CID 63592722
5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
CID 66109593
4-bromo-2,5-difluoroaniline
CID 2773285
5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747884
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 116736865
4-bromo-5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921569
5-bromo-4-fluoro-2-pentan-3-yloxyaniline
CID 103482882

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethylsulfanyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-ethylsulfanyl-5-fluoroaniline (CID 116736796) is 4-bromo-2-ethylsulfanyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-ethylsulfanyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-ethylsulfanyl-5-fluoroaniline is CCSc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-ethylsulfanyl-5-fluoroaniline?
The InChIKey is HYKXUVQGDGAZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNS/c1-2-12-8-3-5(9)6(10)4-7(8)11/h3-4H,2,11H2,1H3.
What are the key properties of 4-bromo-2-ethylsulfanyl-5-fluoroaniline?
4-bromo-2-ethylsulfanyl-5-fluoroaniline has a molecular weight of 250.14 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethylsulfanyl-5-fluoroaniline is sourced from PubChem (CID 116736796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).