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

• ChemBase ID: 143259
• Molecular Formular: C17H31NS3
• Molecular Mass: 345.62974
• Monoisotopic Mass: 345.161863
• SMILES: CCCCCCCCCCCCSC(=S)SC(C)(C)C#N
• Canonical SMILES: CCCCCCCCCCCCSC(=S)SC(C#N)(C)C
• InChI: InChI=1S/C17H31NS3/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(19)21-17(2,3)15-18/h4-14H2,1-3H3
• InChIKey: QSVOWVXHKOQYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-2-methylpropanenitrile
• IUPAC Traditional name: 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-2-methylpropanenitrile
• Synonyms: S-(2-Cyanoprop-2-yl)-S-dodecyltrithiocarbonate; 2-Cyano-2-propyl dodecyl trithiocarbonate; 2-氰基-2-丙基十二烷基三硫代碳酸酯

Database IDs

• CAS Number: 870196-83-1
• MDL Number: MFCD11973800
• PubChem SID: 162237480
• PubChem CID: 71310910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.943767
• LogD (pH = 7.4): 7.943767
• Log P: 7.943767
• Molar Refractivity: 104.7682 cm^3
• Polarizability: 41.556953 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: >110 °C; >230 °F
• Density: 0.991 g/mL at 25 °C
• Refractive Index: n20/D 1.535

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C17H31NS3

DETAILS

Sigma Aldrich - 723037

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of methacrylate, methacrylamide and styrene 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