2-{[methyl(phenyl)carbamothioyl]sulfanyl}acetonitrile

• ChemBase ID: 136204
• Molecular Formular: C10H10N2S2
• Molecular Mass: 222.3298
• Monoisotopic Mass: 222.02854033
• SMILES: CN(c1ccccc1)C(=S)SCC#N
• Canonical SMILES: CN(c1ccccc1)C(=S)SCC#N
• InChI: InChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3
• InChIKey: FYACMHCOSCVNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(phenyl)carbamothioyl]sulfanyl}acetonitrile
• IUPAC Traditional name: 2-{[methyl(phenyl)carbamothioyl]sulfanyl}acetonitrile
• Synonyms: Cyanomethyl N-methyl-N-phenyl dithiocarbamate; Cyanomethyl methyl(phenyl)carbamodithioate; N-甲基-N-苯基二硫代氨基甲酸氰甲基酯; 氰甲基甲基(苯基)氨基二硫代甲酸酯

Database IDs

• CAS Number: 76926-16-4
• MDL Number: MFCD16038113
• PubChem SID: 162230475
• PubChem CID: 11543110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5634062
• LogD (pH = 7.4): 2.5634108
• Log P: 2.5634108
• Molar Refractivity: 65.1586 cm^3
• Polarizability: 25.21832 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 88-92 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42
• Safety Statements: 22-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (HPLC)
• Empirical Formula (Hill Notation): C10H10N2S2

DETAILS

Sigma Aldrich - 723002

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of vinyl ester and vinyl amide 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