2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}acetonitrile

• ChemBase ID: 143258
• Molecular Formular: C15H27NS3
• Molecular Mass: 317.57658
• Monoisotopic Mass: 317.13056287
• SMILES: CCCCCCCCCCCCSC(=S)SCC#N
• Canonical SMILES: CCCCCCCCCCCCSC(=S)SCC#N
• InChI: InChI=1S/C15H27NS3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15(17)19-14-12-16/h2-11,13-14H2,1H3
• InChIKey: URUIKGRSOJEVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}acetonitrile
• IUPAC Traditional name: 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}acetonitrile
• Synonyms: S-Cyanomethyl-S-dodecyltrithiocarbonate; Cyanomethyl dodecyl trithiocarbonate; S-氰甲基-S-十二烷基三硫代碳酸酯; 氰甲基十二烷基 三硫代碳酸酯

Database IDs

• CAS Number: 796045-97-1
• MDL Number: MFCD11045090
• PubChem SID: 162237479
• PubChem CID: 24745688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.942237
• LogD (pH = 7.4): 6.942237
• Log P: 6.942237
• Molar Refractivity: 95.561 cm^3
• Polarizability: 37.86301 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (HPLC)
• Empirical Formula (Hill Notation): C15H27NS3

DETAILS

Sigma Aldrich - 723029

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of styrene, acrylate and acrylamide monomers. Chain Transfer Agent (CTA)
General description
Need help choosing the correct RAFT Agent? Please consult the RAFT Agent to Monomer compatibility table.
Packaging
1, 5 g in glass bottle
Legal Information
Sold for research purposes only: See sigma-aldrich.com/raftlicense. Patents: WO98/01478; WO99/311444.
Protocols & Applications
Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization