2-amino-6-bromobenzenethiol

C6H6BrNS — CID 68826673

IUPAC2-amino-6-bromobenzenethiol
SMILESNc1cccc(Br)c1S
InChIInChI=1S/C6H6BrNS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
InChIKeyGDKDKXYKTCNBIA-UHFFFAOYSA-N
MW204.09 g/mol
LogP2.32
Rot. Bonds

About 2-amino-6-bromobenzenethiol

2-amino-6-bromobenzenethiol (PubChem CID 68826673) has the molecular formula C6H6BrNS and a molecular weight of 204.09 g/mol. Its IUPAC name is 2-amino-6-bromobenzenethiol.

Molecular Properties

Compound Name2-amino-6-bromobenzenethiol
PubChem CID68826673
Molecular FormulaC6H6BrNS
Molecular Weight204.09 g/mol
Exact Mass202.94
IUPAC Name2-amino-6-bromobenzenethiol
SMILESNc1cccc(Br)c1S
InChIInChI=1S/C6H6BrNS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
InChIKeyGDKDKXYKTCNBIA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromobenzenethiol?
The IUPAC name of 2-amino-6-bromobenzenethiol (CID 68826673) is 2-amino-6-bromobenzenethiol.
What is the SMILES notation for 2-amino-6-bromobenzenethiol?
The canonical SMILES for 2-amino-6-bromobenzenethiol is Nc1cccc(Br)c1S.
What is the InChIKey of 2-amino-6-bromobenzenethiol?
The InChIKey is GDKDKXYKTCNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2.
What are the key properties of 2-amino-6-bromobenzenethiol?
2-amino-6-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 2-amino-6-bromobenzenethiol is sourced from PubChem (CID 68826673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).