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Home> Hot Product Listed T   > T6544914
2064-82-6 structure

T6544914

Iupac Name:3-(2,2,2-trifluoroacetyl)thian-4-one
CAS No.:2064-82-6
Molecular Weight:212.186
Molecular Formula:C24H21FN6O2 (isomer)
Names and Identifiers
Synonyms

2-{[(2,4-difluorophenyl)methyl](methyl)amino}-n-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide MCULE-6251461280 MOLPORT-009-532-226 Z287002194

Inchi
InChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h4H,1-3H2
InChkey
KZFIQOLOLYNACD-UHFFFAOYSA-N
Canonical Smiles
C1CSCC(C1=O)C(=O)C(F)(F)F
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:212.186g/mol
  • Molecular Formula:C24H21FN6O2
  • Compound Is Canonicalized:True
  • Exact Mass:212.012
  • Monoisotopic Mass:212.012
  • Complexity:236
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:59.4A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBgMYBAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGwQAAAAADQSEwBCAAAAAAAgI AIAQAAAAAAAAABAAAAEAAAAAABIoAAAAAAAAAAAgAAEIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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