potassium tris(3-tert-butyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)boranuide

• ChemBase ID: 157229
• Molecular Formular: C21H33BKN6S3
• Molecular Mass: 515.63122
• Monoisotopic Mass: 515.16589517
• SMILES: [B-](n1ccn(c1=S)C(C)(C)C)(n1ccn(c1=S)C(C)(C)C)n1ccn(c1=S)C(C)(C)C.[K+]
• Canonical SMILES: CC(n1ccn(c1=S)[B-](n1ccn(c1=S)C(C)(C)C)n1ccn(c1=S)C(C)(C)C)(C)C.[K+]
• InChI: InChI=1S/C21H34BN6S3.K/c1-19(2,3)23-10-13-26(16(23)29)22(27-14-11-24(17(27)30)20(4,5)6)28-15-12-25(18(28)31)21(7,8)9;/h10-15,22H,1-9H3;/q-1;+1
• InChIKey: ZYQDTWROYIMHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium tris(3-tert-butyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)boranuide
• IUPAC Traditional name: potassium tris(3-tert-butyl-2-sulfanylideneimidazol-1-yl)boranuide
• Synonyms: Potassium hydrotris(N-tert-butyl-2-thioimidazolyl)borate; [TmBut]K; Zinc ionophore IV

Database IDs

• CAS Number: 358619-08-6
• MDL Number: MFCD17215421
• PubChem SID: 162251366
• PubChem CID: 71312430

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.152
• LogD (pH = 7.4): 9.152
• Log P: 9.152
• Molar Refractivity: 139.5134 cm^3
• Polarizability: 56.021133 Å^3
• Polar Surface Area: 19.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C21H34BKN6S3

DETAILS

Sigma Aldrich - 74196

Application
Used for selective determination of Zn(II) in biological and environmental samples1.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH