4-(4-bromophenyl)benzenethiol

C12H9BrS — CID 13193704

IUPAC4-(4-bromophenyl)benzenethiol
SMILESSc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrS/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
InChIKeyJHPVDDGUGQROJG-UHFFFAOYSA-N
MW265.18 g/mol
LogP4.40
Rot. Bonds1

About 4-(4-bromophenyl)benzenethiol

4-(4-bromophenyl)benzenethiol (PubChem CID 13193704) has the molecular formula C12H9BrS and a molecular weight of 265.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)benzenethiol.

Molecular Properties

Compound Name4-(4-bromophenyl)benzenethiol
PubChem CID13193704
Molecular FormulaC12H9BrS
Molecular Weight265.18 g/mol
Exact Mass263.96
IUPAC Name4-(4-bromophenyl)benzenethiol
SMILESSc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrS/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
InChIKeyJHPVDDGUGQROJG-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)benzenethiol?
The IUPAC name of 4-(4-bromophenyl)benzenethiol (CID 13193704) is 4-(4-bromophenyl)benzenethiol.
What is the SMILES notation for 4-(4-bromophenyl)benzenethiol?
The canonical SMILES for 4-(4-bromophenyl)benzenethiol is Sc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)benzenethiol?
The InChIKey is JHPVDDGUGQROJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H.
What are the key properties of 4-(4-bromophenyl)benzenethiol?
4-(4-bromophenyl)benzenethiol has a molecular weight of 265.18 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)benzenethiol is sourced from PubChem (CID 13193704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).