2,3-dimethyl-1,3-benzothiazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 95830
• Molecular Formular: C9H10BF4NS
• Molecular Mass: 251.0520128
• Monoisotopic Mass: 251.05631361
• SMILES: [n+]1(c(C)sc2ccccc12)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.C[n+]1c(C)sc2c1cccc2
• InChI: InChI=1S/C9H10NS.BF4/c1-7-10(2)8-5-3-4-6-9(8)11-7;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1
• InChIKey: WNCJZJRTMXDRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1,3-benzothiazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2,3-dimethyl-1,3-benzothiazol-3-ium tetrafluoroborate
• Synonyms: 2,3-Dimethyl-1,3-benzothiazol-3-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00728651
• PubChem SID: 162082479
• PubChem CID: 2780478

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1521447
• LogD (pH = 7.4): -2.1521447
• Log P: -2.1521447
• Molar Refractivity: 57.5278 cm^3
• Polarizability: 19.430403 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true