2-bromobenzenethiol;zinc

C6H5BrSZn — CID 158336456

IUPAC2-bromobenzenethiol;zinc
SMILESSc1ccccc1Br.[Zn]
InChIInChI=1S/C6H5BrS.Zn/c7-5-3-1-2-4-6(5)8;/h1-4,8H;
InChIKeyGQQIBRJMJNAWRD-UHFFFAOYSA-N
MW254.47 g/mol
LogP2.74
Rot. Bonds

About 2-bromobenzenethiol;zinc

2-bromobenzenethiol;zinc (PubChem CID 158336456) has the molecular formula C6H5BrSZn and a molecular weight of 254.47 g/mol. Its IUPAC name is 2-bromobenzenethiol;zinc.

Molecular Properties

Compound Name2-bromobenzenethiol;zinc
PubChem CID158336456
Molecular FormulaC6H5BrSZn
Molecular Weight254.47 g/mol
Exact Mass251.86
IUPAC Name2-bromobenzenethiol;zinc
SMILESSc1ccccc1Br.[Zn]
InChIInChI=1S/C6H5BrS.Zn/c7-5-3-1-2-4-6(5)8;/h1-4,8H;
InChIKeyGQQIBRJMJNAWRD-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzenethiol;zinc?
The IUPAC name of 2-bromobenzenethiol;zinc (CID 158336456) is 2-bromobenzenethiol;zinc.
What is the SMILES notation for 2-bromobenzenethiol;zinc?
The canonical SMILES for 2-bromobenzenethiol;zinc is Sc1ccccc1Br.[Zn].
What is the InChIKey of 2-bromobenzenethiol;zinc?
The InChIKey is GQQIBRJMJNAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrS.Zn/c7-5-3-1-2-4-6(5)8;/h1-4,8H;.
What are the key properties of 2-bromobenzenethiol;zinc?
2-bromobenzenethiol;zinc has a molecular weight of 254.47 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzenethiol;zinc is sourced from PubChem (CID 158336456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).