3-bromo-4-(4-bromophenyl)sulfanylphenol

C12H8Br2OS — CID 91877631

IUPAC3-bromo-4-(4-bromophenyl)sulfanylphenol
SMILESOc1ccc(Sc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C12H8Br2OS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7,15H
InChIKeyASHCIQWRHQSHBG-UHFFFAOYSA-N
MW360.07 g/mol
LogP5.07
Rot. Bonds2

About 3-bromo-4-(4-bromophenyl)sulfanylphenol

3-bromo-4-(4-bromophenyl)sulfanylphenol (PubChem CID 91877631) has the molecular formula C12H8Br2OS and a molecular weight of 360.07 g/mol. Its IUPAC name is 3-bromo-4-(4-bromophenyl)sulfanylphenol.

Molecular Properties

Compound Name3-bromo-4-(4-bromophenyl)sulfanylphenol
PubChem CID91877631
Molecular FormulaC12H8Br2OS
Molecular Weight360.07 g/mol
Exact Mass357.87
IUPAC Name3-bromo-4-(4-bromophenyl)sulfanylphenol
SMILESOc1ccc(Sc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C12H8Br2OS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7,15H
InChIKeyASHCIQWRHQSHBG-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-bromophenyl)sulfanylphenol?
The IUPAC name of 3-bromo-4-(4-bromophenyl)sulfanylphenol (CID 91877631) is 3-bromo-4-(4-bromophenyl)sulfanylphenol.
What is the SMILES notation for 3-bromo-4-(4-bromophenyl)sulfanylphenol?
The canonical SMILES for 3-bromo-4-(4-bromophenyl)sulfanylphenol is Oc1ccc(Sc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-bromophenyl)sulfanylphenol?
The InChIKey is ASHCIQWRHQSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2OS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7,15H.
What are the key properties of 3-bromo-4-(4-bromophenyl)sulfanylphenol?
3-bromo-4-(4-bromophenyl)sulfanylphenol has a molecular weight of 360.07 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromophenyl)sulfanylphenol is sourced from PubChem (CID 91877631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).