2-bromo-4-ethylsulfanylphenol

C8H9BrOS — CID 91875946

IUPAC2-bromo-4-ethylsulfanylphenol
SMILESCCSc1ccc(O)c(Br)c1
InChIInChI=1S/C8H9BrOS/c1-2-11-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3
InChIKeyVKAPQKAUNDUUJO-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.27
Rot. Bonds2

About 2-bromo-4-ethylsulfanylphenol

2-bromo-4-ethylsulfanylphenol (PubChem CID 91875946) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 2-bromo-4-ethylsulfanylphenol.

Molecular Properties

Compound Name2-bromo-4-ethylsulfanylphenol
PubChem CID91875946
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name2-bromo-4-ethylsulfanylphenol
SMILESCCSc1ccc(O)c(Br)c1
InChIInChI=1S/C8H9BrOS/c1-2-11-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3
InChIKeyVKAPQKAUNDUUJO-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethylsulfanylphenol?
The IUPAC name of 2-bromo-4-ethylsulfanylphenol (CID 91875946) is 2-bromo-4-ethylsulfanylphenol.
What is the SMILES notation for 2-bromo-4-ethylsulfanylphenol?
The canonical SMILES for 2-bromo-4-ethylsulfanylphenol is CCSc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-ethylsulfanylphenol?
The InChIKey is VKAPQKAUNDUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-2-11-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3.
What are the key properties of 2-bromo-4-ethylsulfanylphenol?
2-bromo-4-ethylsulfanylphenol has a molecular weight of 233.13 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethylsulfanylphenol is sourced from PubChem (CID 91875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).