2-bromobenzo[g][1]benzothiol-3-ol

C12H7BrOS — CID 90733430

IUPAC2-bromobenzo[g][1]benzothiol-3-ol
SMILESOc1c(Br)sc2c1ccc1ccccc12
InChIInChI=1S/C12H7BrOS/c13-12-10(14)9-6-5-7-3-1-2-4-8(7)11(9)15-12/h1-6,14H
InChIKeyCRZGLXINHRCJSY-UHFFFAOYSA-N
MW279.16 g/mol
LogP4.52
Rot. Bonds

About 2-bromobenzo[g][1]benzothiol-3-ol

2-bromobenzo[g][1]benzothiol-3-ol (PubChem CID 90733430) has the molecular formula C12H7BrOS and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromobenzo[g][1]benzothiol-3-ol.

Molecular Properties

Compound Name2-bromobenzo[g][1]benzothiol-3-ol
PubChem CID90733430
Molecular FormulaC12H7BrOS
Molecular Weight279.16 g/mol
Exact Mass277.94
IUPAC Name2-bromobenzo[g][1]benzothiol-3-ol
SMILESOc1c(Br)sc2c1ccc1ccccc12
InChIInChI=1S/C12H7BrOS/c13-12-10(14)9-6-5-7-3-1-2-4-8(7)11(9)15-12/h1-6,14H
InChIKeyCRZGLXINHRCJSY-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze 2-bromobenzo[g][1]benzothiol-3-ol 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 2-bromobenzo[g][1]benzothiol-3-ol?
The IUPAC name of 2-bromobenzo[g][1]benzothiol-3-ol (CID 90733430) is 2-bromobenzo[g][1]benzothiol-3-ol.
What is the SMILES notation for 2-bromobenzo[g][1]benzothiol-3-ol?
The canonical SMILES for 2-bromobenzo[g][1]benzothiol-3-ol is Oc1c(Br)sc2c1ccc1ccccc12.
What is the InChIKey of 2-bromobenzo[g][1]benzothiol-3-ol?
The InChIKey is CRZGLXINHRCJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrOS/c13-12-10(14)9-6-5-7-3-1-2-4-8(7)11(9)15-12/h1-6,14H.
What are the key properties of 2-bromobenzo[g][1]benzothiol-3-ol?
2-bromobenzo[g][1]benzothiol-3-ol has a molecular weight of 279.16 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzo[g][1]benzothiol-3-ol is sourced from PubChem (CID 90733430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).