2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol

C14H12Br2O2S — CID 154254743

IUPAC2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol
SMILESCc1cc(Br)c(O)c(Sc2cc(C)cc(Br)c2O)c1
InChIInChI=1S/C14H12Br2O2S/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,17-18H,1-2H3
InChIKeyNFJAZLYMYIXVRJ-UHFFFAOYSA-N
MW404.12 g/mol
LogP5.39
Rot. Bonds2

About 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol

2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol (PubChem CID 154254743) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol.

Molecular Properties

Compound Name2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol
PubChem CID154254743
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol
SMILESCc1cc(Br)c(O)c(Sc2cc(C)cc(Br)c2O)c1
InChIInChI=1S/C14H12Br2O2S/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,17-18H,1-2H3
InChIKeyNFJAZLYMYIXVRJ-UHFFFAOYSA-N
XLogP5.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.12
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol?
The IUPAC name of 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol (CID 154254743) is 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol.
What is the SMILES notation for 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol?
The canonical SMILES for 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol is Cc1cc(Br)c(O)c(Sc2cc(C)cc(Br)c2O)c1.
What is the InChIKey of 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol?
The InChIKey is NFJAZLYMYIXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,17-18H,1-2H3.
What are the key properties of 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol?
2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol has a molecular weight of 404.12 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-bromo-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol is sourced from PubChem (CID 154254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).