N,N-dibutyl-2-{2-[(dibutylcarbamothioyl)methoxy]ethoxy}ethanethioamide

• ChemBase ID: 153204
• Molecular Formular: C22H44N2O2S2
• Molecular Mass: 432.72696
• Monoisotopic Mass: 432.28442066
• SMILES: CCCCN(CCCC)C(=S)COCCOCC(=S)N(CCCC)CCCC
• Canonical SMILES: CCCCN(C(=S)COCCOCC(=S)N(CCCC)CCCC)CCCC
• InChI: InChI=1S/C22H44N2O2S2/c1-5-9-13-23(14-10-6-2)21(27)19-25-17-18-26-20-22(28)24(15-11-7-3)16-12-8-4/h5-20H2,1-4H3
• InChIKey: NKWPVGBRWCCVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-2-{2-[(dibutylcarbamothioyl)methoxy]ethoxy}ethanethioamide
• IUPAC Traditional name: N,N-dibutyl-2-{2-[(dibutylcarbamothioyl)methoxy]ethoxy}ethanethioamide
• Synonyms: ETH 1062; N,N,N′,N′-Tetrabutyl-3,6-dioxaoctanedi(thioamide); Cadmium ionophore I; N,N,N′,N′-四丁基-3,6-二氧杂辛烷二(硫酰胺); 镉离子载体 I

Database IDs

• CAS Number: 73487-00-0
• MDL Number: MFCD00143893
• Beilstein Number: 4521607
• PubChem SID: 162247343; 24852232
• PubChem CID: 615476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3896947
• LogD (pH = 7.4): 5.3896947
• Log P: 5.3896947
• Molar Refractivity: 130.9326 cm^3
• Polarizability: 51.811314 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 34-36 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C22H44N2O2S2

DETAILS

Sigma Aldrich - I1522

Application
Selective ionophore for cadmium used in solvent polymeric membranes.

Sigma Aldrich - 20909

Application
Selective ionophore for cadmium used in solvent polymeric membranes.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH