3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate

C8H8BF4NS — CID 14360332

IUPAC3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
SMILESC[n+]1csc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C8H8NS.BF4/c1-9-6-10-8-5-3-2-4-7(8)9;2-1(3,4)5/h2-6H,1H3;/q+1;-1
InChIKeyFXYZYBWELMGUHC-UHFFFAOYSA-N
MW237.03 g/mol
LogP3.03
Rot. Bonds

About 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate

3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate (PubChem CID 14360332) has the molecular formula C8H8BF4NS and a molecular weight of 237.03 g/mol. Its IUPAC name is 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
PubChem CID14360332
Molecular FormulaC8H8BF4NS
Molecular Weight237.03 g/mol
Exact Mass237.04
IUPAC Name3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
SMILESC[n+]1csc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C8H8NS.BF4/c1-9-6-10-8-5-3-2-4-7(8)9;2-1(3,4)5/h2-6H,1H3;/q+1;-1
InChIKeyFXYZYBWELMGUHC-UHFFFAOYSA-N
XLogP3.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.03
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The IUPAC name of 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate (CID 14360332) is 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The canonical SMILES for 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate is C[n+]1csc2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The InChIKey is FXYZYBWELMGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NS.BF4/c1-9-6-10-8-5-3-2-4-7(8)9;2-1(3,4)5/h2-6H,1H3;/q+1;-1.
What are the key properties of 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate has a molecular weight of 237.03 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 14360332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).