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: 24849301; 162250421
• 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
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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