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Home> Hot Product Listed 4   > 4-hydroxy-1,3-benzoxathiol-2-one
287394-05-2 structure

4-hydroxy-1,3-benzoxathiol-2-one

Iupac Name:3-ethenyl-1-methylpyridin-1-ium;iodide
CAS No.:287394-05-2
Molecular Weight:247.079
Molecular Formula:C18H29CL3O4 (isomer)
Names and Identifiers
Synonyms

1,3-benzoxathiol-2-one, 4-hydroxy- 37I4BS493F 4-hydroxy-1,3-(2h)-benzoxathiol-2-one 4-hydroxy-1,3-benzoxathiol-2-one [inci] AC1L5J3Q AKOS024054229 AMBSCH-073938 carbonic acid, cyclic 0(1),s(2)-3-hydroxy-0-phenylene ester carbonic acid, cyclic 0,s-ester with 2-mercaptoresorcinol CTK5H7441 DTXSID00241714 NCIOPEN2_000332 nsc71282 nsc-71282 resorcinol, cyclic 0,s-carbonate resorcinol, cyclic thiocarbonate SCHEMBL1962743 thiolcarbonic acid 4-hydroxy-o-phenylene ester unii-37i4bs493f wln: t56 bovsj fq ZINC1696741

Inchi
InChI=1S/C8H10N.HI/c1-3-8-5-4-6-9(2)7-8;/h3-7H,1H2,2H3;1H/q+1;/p-1
InChkey
DKKLSQQCOKCNMQ-UHFFFAOYSA-M
Canonical Smiles
C[N+]1=CC=CC(=C1)C=C.[I-]
Properties
Boiling Point
616°C at 760 mmHg
Computational chemical data
  • Molecular Weight:247.079g/mol
  • Molecular Formula:C18H29CL3O4
  • Compound Is Canonicalized:True
  • Exact Mass:246.986
  • Monoisotopic Mass:246.986
  • Complexity:98.7
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.9A^2
  • Heavy Atom Count:10
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAgAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADADBGgQ+gJMMEACg AjBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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