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Home> Hot Product Listed 3   > 3-ISOCYANATO-TETRAHYDRO-THIOPHENE 1,1-DIOXIDE
438030-67-2 structure

3-ISOCYANATO-TETRAHYDRO-THIOPHENE 1,1-DIOXIDE

Iupac Name:N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CAS No.:438030-67-2
Molecular Weight:224.644
Molecular Formula:C22H30O2 (isomer)
Names and Identifiers
Synonyms

AKOS BBS-00004849 CHEMBRDG-BB 4004165 OTAVA-BB 1055549

Inchi
InChI=1S/C10H9ClN2O2/c1-15-9-3-2-7(6-8(9)11)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
InChkey
LVBZGBGZBJPXKO-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)NC(=O)CC#N)Cl
Computational chemical data
  • Molecular Weight:224.644g/mol
  • Molecular Formula:C22H30O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:224.035
  • Monoisotopic Mass:224.035
  • Complexity:274
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.1A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAACA6BkCIyxoLABACY BCVSUACCCAAhJ0AIiAEGb4gMpiPFs5uEMChk1BHI6AewQAAAAEAAAAIACAAAgAAABAAQAAAAAAAA AA==
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