potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide

C8H6BF3KNS — CID 167725782

IUPACpotassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide
SMILESNc1ccc2scc([B-](F)(F)F)c2c1.[K+]
InChIInChI=1S/C8H6BF3NS.K/c10-9(11,12)7-4-14-8-2-1-5(13)3-6(7)8;/h1-4H,13H2;/q-1;+1
InChIKeyLJMYPZFGZFLMLN-UHFFFAOYSA-N
MW255.11 g/mol
LogP-0.46
Rot. Bonds1

About potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide

potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide (PubChem CID 167725782) has the molecular formula C8H6BF3KNS and a molecular weight of 255.11 g/mol. Its IUPAC name is potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide
PubChem CID167725782
Molecular FormulaC8H6BF3KNS
Molecular Weight255.11 g/mol
Exact Mass254.99
IUPAC Namepotassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide
SMILESNc1ccc2scc([B-](F)(F)F)c2c1.[K+]
InChIInChI=1S/C8H6BF3NS.K/c10-9(11,12)7-4-14-8-2-1-5(13)3-6(7)8;/h1-4H,13H2;/q-1;+1
InChIKeyLJMYPZFGZFLMLN-UHFFFAOYSA-N
XLogP-0.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide?
The IUPAC name of potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide (CID 167725782) is potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide.
What is the SMILES notation for potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide?
The canonical SMILES for potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide is Nc1ccc2scc([B-](F)(F)F)c2c1.[K+].
What is the InChIKey of potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide?
The InChIKey is LJMYPZFGZFLMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3NS.K/c10-9(11,12)7-4-14-8-2-1-5(13)3-6(7)8;/h1-4H,13H2;/q-1;+1.
What are the key properties of potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide?
potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide has a molecular weight of 255.11 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5-amino-1-benzothiophen-3-yl)-trifluoroboranuide is sourced from PubChem (CID 167725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).