2-bromo-5-(methylsulfanylmethyl)phenol

C8H9BrOS — CID 117220643

IUPAC2-bromo-5-(methylsulfanylmethyl)phenol
SMILESCSCc1ccc(Br)c(O)c1
InChIInChI=1S/C8H9BrOS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,10H,5H2,1H3
InChIKeyWBZQASBXENWCFC-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.02
Rot. Bonds2

About 2-bromo-5-(methylsulfanylmethyl)phenol

2-bromo-5-(methylsulfanylmethyl)phenol (PubChem CID 117220643) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 2-bromo-5-(methylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-bromo-5-(methylsulfanylmethyl)phenol
PubChem CID117220643
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name2-bromo-5-(methylsulfanylmethyl)phenol
SMILESCSCc1ccc(Br)c(O)c1
InChIInChI=1S/C8H9BrOS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,10H,5H2,1H3
InChIKeyWBZQASBXENWCFC-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylsulfanylmethyl)phenol?
The IUPAC name of 2-bromo-5-(methylsulfanylmethyl)phenol (CID 117220643) is 2-bromo-5-(methylsulfanylmethyl)phenol.
What is the SMILES notation for 2-bromo-5-(methylsulfanylmethyl)phenol?
The canonical SMILES for 2-bromo-5-(methylsulfanylmethyl)phenol is CSCc1ccc(Br)c(O)c1.
What is the InChIKey of 2-bromo-5-(methylsulfanylmethyl)phenol?
The InChIKey is WBZQASBXENWCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,10H,5H2,1H3.
What are the key properties of 2-bromo-5-(methylsulfanylmethyl)phenol?
2-bromo-5-(methylsulfanylmethyl)phenol has a molecular weight of 233.13 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylsulfanylmethyl)phenol is sourced from PubChem (CID 117220643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).