2-(2-bromophenyl)benzenethiol

C12H9BrS — CID 66851954

IUPAC2-(2-bromophenyl)benzenethiol
SMILESSc1ccccc1-c1ccccc1Br
InChIInChI=1S/C12H9BrS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H
InChIKeyKIBXZNCLDSLBGL-UHFFFAOYSA-N
MW265.18 g/mol
LogP4.40
Rot. Bonds1

About 2-(2-bromophenyl)benzenethiol

2-(2-bromophenyl)benzenethiol (PubChem CID 66851954) has the molecular formula C12H9BrS and a molecular weight of 265.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)benzenethiol.

Molecular Properties

Compound Name2-(2-bromophenyl)benzenethiol
PubChem CID66851954
Molecular FormulaC12H9BrS
Molecular Weight265.18 g/mol
Exact Mass263.96
IUPAC Name2-(2-bromophenyl)benzenethiol
SMILESSc1ccccc1-c1ccccc1Br
InChIInChI=1S/C12H9BrS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H
InChIKeyKIBXZNCLDSLBGL-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 2-(2-bromophenyl)benzenethiol?
The IUPAC name of 2-(2-bromophenyl)benzenethiol (CID 66851954) is 2-(2-bromophenyl)benzenethiol.
What is the SMILES notation for 2-(2-bromophenyl)benzenethiol?
The canonical SMILES for 2-(2-bromophenyl)benzenethiol is Sc1ccccc1-c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)benzenethiol?
The InChIKey is KIBXZNCLDSLBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H.
What are the key properties of 2-(2-bromophenyl)benzenethiol?
2-(2-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 2-(2-bromophenyl)benzenethiol is sourced from PubChem (CID 66851954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).