potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate

C8H2BrKN2S2 — CID 86681165

IUPACpotassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate
SMILESN#Cc1cc(Br)c2nc([S-])sc2c1.[K+]
InChIInChI=1S/C8H3BrN2S2.K/c9-5-1-4(3-10)2-6-7(5)11-8(12)13-6;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyIMTJLLQBADGOHR-UHFFFAOYSA-M
MW309.25 g/mol
LogP-0.16
Rot. Bonds

About potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate

potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate (PubChem CID 86681165) has the molecular formula C8H2BrKN2S2 and a molecular weight of 309.25 g/mol. Its IUPAC name is potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate.

Molecular Properties

Compound Namepotassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate
PubChem CID86681165
Molecular FormulaC8H2BrKN2S2
Molecular Weight309.25 g/mol
Exact Mass307.85
IUPAC Namepotassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate
SMILESN#Cc1cc(Br)c2nc([S-])sc2c1.[K+]
InChIInChI=1S/C8H3BrN2S2.K/c9-5-1-4(3-10)2-6-7(5)11-8(12)13-6;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyIMTJLLQBADGOHR-UHFFFAOYSA-M
XLogP-0.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate 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 potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate?
The IUPAC name of potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate (CID 86681165) is potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate.
What is the SMILES notation for potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate?
The canonical SMILES for potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate is N#Cc1cc(Br)c2nc([S-])sc2c1.[K+].
What is the InChIKey of potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate?
The InChIKey is IMTJLLQBADGOHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H3BrN2S2.K/c9-5-1-4(3-10)2-6-7(5)11-8(12)13-6;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate?
potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate has a molecular weight of 309.25 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-bromo-6-cyano-1,3-benzothiazole-2-thiolate is sourced from PubChem (CID 86681165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).