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Home> Encyclopedia > Hot Product Listed 5   > 5H-Benz[d]indeno[4,5-b]oxepin-5-one,hexadecahydro-
181820-08-6 structure

5H-Benz[d]indeno[4,5-b]oxepin-5-one,hexadecahydro-

Iupac Name:1-(1,3-benzothiazol-7-yl)ethanol
CAS No.:181820-08-6
Molecular Weight:179.237
Molecular Formula:C12H22N4 (isomer)
Names and Identifiers
Synonyms

(5z)-3-(4-fluorophenyl)-5-(1h-indol-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one 3-(4-fluoro-phenyl)-5-(1h-indol-3-ylmethylene)-2-thioxo-thiazolidin-4-one AKOS001603884 BIM-0042788.P001 Cyclohexaneaceticacid, 2-(octahydro-4-hydroxy-1H-inden-5-yl)-, e-lactone MOLPORT-000-500-698 STK868633 STOCK3S-18159 ZINC19618547

Inchi
InChI=1S/C9H9NOS/c1-6(11)7-3-2-4-8-9(7)12-5-10-8/h2-6,11H,1H3
InChkey
BDTPXCHYCQRKOH-UHFFFAOYSA-N
Canonical Smiles
CC(C1=C2C(=CC=C1)N=CS2)O
Properties
Density
1.046
Boiling Point
273.2°Cat760mmHg
Computational chemical data
  • Molecular Weight:179.237g/mol
  • Molecular Formula:C12H22N4
  • Compound Is Canonicalized:True
  • Exact Mass:179.04
  • Monoisotopic Mass:179.04
  • Complexity:165
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:61.4A^2
  • Heavy Atom Count:12
  • 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: AAADccByIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADByh3ga2wbIIEgik AyRjRACD8KBxCjgI2DQ4bJgINqLgkZGEcAhkwAFI2AewwKAOAAAAQAAEAQAAAACAAAgCAAAAAAAA AA==
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