5-bromo-2-(4-ethylphenyl)sulfanylphenol

C14H13BrOS — CID 91877717

IUPAC5-bromo-2-(4-ethylphenyl)sulfanylphenol
SMILESCCc1ccc(Sc2ccc(Br)cc2O)cc1
InChIInChI=1S/C14H13BrOS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9,16H,2H2,1H3
InChIKeyDFWKZJDKZZZWTR-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.87
Rot. Bonds3

About 5-bromo-2-(4-ethylphenyl)sulfanylphenol

5-bromo-2-(4-ethylphenyl)sulfanylphenol (PubChem CID 91877717) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylphenyl)sulfanylphenol.

Molecular Properties

Compound Name5-bromo-2-(4-ethylphenyl)sulfanylphenol
PubChem CID91877717
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name5-bromo-2-(4-ethylphenyl)sulfanylphenol
SMILESCCc1ccc(Sc2ccc(Br)cc2O)cc1
InChIInChI=1S/C14H13BrOS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9,16H,2H2,1H3
InChIKeyDFWKZJDKZZZWTR-UHFFFAOYSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethylphenyl)sulfanylphenol?
The IUPAC name of 5-bromo-2-(4-ethylphenyl)sulfanylphenol (CID 91877717) is 5-bromo-2-(4-ethylphenyl)sulfanylphenol.
What is the SMILES notation for 5-bromo-2-(4-ethylphenyl)sulfanylphenol?
The canonical SMILES for 5-bromo-2-(4-ethylphenyl)sulfanylphenol is CCc1ccc(Sc2ccc(Br)cc2O)cc1.
What is the InChIKey of 5-bromo-2-(4-ethylphenyl)sulfanylphenol?
The InChIKey is DFWKZJDKZZZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9,16H,2H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylphenyl)sulfanylphenol?
5-bromo-2-(4-ethylphenyl)sulfanylphenol has a molecular weight of 309.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylphenyl)sulfanylphenol is sourced from PubChem (CID 91877717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).