4-amino-2-bromobenzenethiol

C6H6BrNS — CID 21278619

IUPAC4-amino-2-bromobenzenethiol
SMILESNc1ccc(S)c(Br)c1
InChIInChI=1S/C6H6BrNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
InChIKeyDXZLYROLTUXSQW-UHFFFAOYSA-N
MW204.09 g/mol
LogP2.32
Rot. Bonds

About 4-amino-2-bromobenzenethiol

4-amino-2-bromobenzenethiol (PubChem CID 21278619) has the molecular formula C6H6BrNS and a molecular weight of 204.09 g/mol. Its IUPAC name is 4-amino-2-bromobenzenethiol.

Molecular Properties

Compound Name4-amino-2-bromobenzenethiol
PubChem CID21278619
Molecular FormulaC6H6BrNS
Molecular Weight204.09 g/mol
Exact Mass202.94
IUPAC Name4-amino-2-bromobenzenethiol
SMILESNc1ccc(S)c(Br)c1
InChIInChI=1S/C6H6BrNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
InChIKeyDXZLYROLTUXSQW-UHFFFAOYSA-N
XLogP2.32
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2-bromobenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromobenzenethiol?
The IUPAC name of 4-amino-2-bromobenzenethiol (CID 21278619) is 4-amino-2-bromobenzenethiol.
What is the SMILES notation for 4-amino-2-bromobenzenethiol?
The canonical SMILES for 4-amino-2-bromobenzenethiol is Nc1ccc(S)c(Br)c1.
What is the InChIKey of 4-amino-2-bromobenzenethiol?
The InChIKey is DXZLYROLTUXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2.
What are the key properties of 4-amino-2-bromobenzenethiol?
4-amino-2-bromobenzenethiol has a molecular weight of 204.09 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromobenzenethiol is sourced from PubChem (CID 21278619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).