2-{2-[(didodecylcarbamothioyl)methoxy]ethoxy}-N,N-didodecylethanethioamide

• ChemBase ID: 156283
• Molecular Formular: C54H108N2O2S2
• Molecular Mass: 881.57752
• Monoisotopic Mass: 880.78522271
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCN(C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C54H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-55(46-42-38-34-30-26-22-18-14-10-6-2)53(59)51-57-49-50-58-52-54(60)56(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3
• InChIKey: ZUONOYYCMQYKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(didodecylcarbamothioyl)methoxy]ethoxy}-N,N-didodecylethanethioamide
• IUPAC Traditional name: 2-{2-[(didodecylcarbamothioyl)methoxy]ethoxy}-N,N-didodecylethanethioamide
• Synonyms: ETH 5435; N,N,N′,N′-Tetradodecyl-3,6-dioxaoctanedithioamide; Lead ionophore III; N,N,N′,N′-四(十二烷基)-3,6-二氧杂辛二硫代酰胺; 铅离子载体 III

Database IDs

• CAS Number: 141754-61-2
• MDL Number: MFCD00214172
• PubChem SID: 162250421; 24849301
• PubChem CID: 3511508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 19.615892
• LogD (pH = 7.4): 19.615892
• Log P: 19.615892
• Molar Refractivity: 278.1646 cm^3
• Polarizability: 110.89275 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; -4 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 9-16-23-24/25-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1206 3/PG 2

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C54H108N2O2S2

DETAILS

Sigma Aldrich - 15337

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Lipophilic lead ionophore employed in optode membranes with subnanomolar detection limits1
Physical form
solution in 0.5 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH