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Home> Encyclopedia > Hot Product Listed 5   > 5-Thiazolidineaceticacid, 3-butyl-4-oxo-2-thioxo-, ethyl ester
797051-98-0 structure

5-Thiazolidineaceticacid, 3-butyl-4-oxo-2-thioxo-, ethyl ester

Iupac Name:5-amino-3-ethyl-1,3-dihydroindol-2-one
CAS No.:797051-98-0
Molecular Weight:176.219
Molecular Formula:C7H5CLF3NO2S (isomer)
Names and Identifiers
Synonyms

AC1L7X42 DTXSID20321749 ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl) ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate nsc380741 nsc-380741

Inchi
InChI=1S/C10H12N2O/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2,11H2,1H3,(H,12,13)
InChkey
ACVKGLGIGPGLBL-UHFFFAOYSA-N
Canonical Smiles
CCC1C2=C(C=CC(=C2)N)NC1=O
Properties
Density
1.751
Boiling Point
492.3°Cat760mmHg
Flash Point
285.3°C
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:176.219g/mol
  • Molecular Formula:C7H5CLF3NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:176.095
  • Monoisotopic Mass:176.095
  • Complexity:217
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:55.1A^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: AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADQiBmAAywILAAACI AiVSUACCAAAhAgAIiAEAZIgIIDLAlZGEIAhglADIyAccicCegACAQAACAAAAAQCAAAQAAAAAAAAA AA==
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