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Home> Hot Product Listed 2   > (2E)-2-cyano-2-[1-(cyanomethyl)pyrrolidin-2-ylidene]ethanethioamide
116057-75-1 structure

(2E)-2-cyano-2-[1-(cyanomethyl)pyrrolidin-2-ylidene]ethanethioamide

Iupac Name:1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
CAS No.:116057-75-1
Molecular Weight:523.458
Molecular Formula:C53H58O17 (isomer)
Names and Identifiers
Synonyms

2-cyano-2-(1-(cyanomethyl)-2-pyrrolidinylidene)ethanethioamide AC1MJ8NJ brn 4425200 ethanethioamide, 2-cyano-2-(1-(cyanomethyl)-2-pyrrolidinylidene)- LS-65700 ZINC12341503

Inchi
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
InChkey
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Canonical Smiles
CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4
Isomers Smiles
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
Properties
Melting Point
108-109° (McCague et al.)
Boiling Point
491.259°C at 760 mmHg
Vapour
3.72E-13mmHg at 25°C
Refractive Index
1.622
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:523.458g/mol
  • Molecular Formula:C53H58O17
  • Compound Is Canonicalized:True
  • Exact Mass:523.137
  • Monoisotopic Mass:523.137
  • Complexity:547
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.5A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6IAAAAgAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgAgAAAADATjmAYyBoMABACA AiBCAAACCAAgIAAIiAAOCIgOJiKEsRqHOCCkwBGYqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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