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Home> Hot Product Listed T   > T6518292
1677-27-6 structure

T6518292

Iupac Name:1,2-benzodithiol-3-one
CAS No.:1677-27-6
Molecular Weight:168.23606
Molecular Formula:C18H25N5O2 (isomer)
Names and Identifiers
Synonyms

3-[(1h-pyrazol-3-yl)methyl]-1-(pyridin-3-yl)urea MCULE-2516444168 MOLPORT-009-560-438 Z558475982 ZINC40554042

Inchi
InChI=1/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
Canonical Smiles
C1=CC=C2C(=C1)C(=O)SS2
Properties
Melting Point
74-77 °C(lit.)
Vapour
0.000104mmHg at 25°C
Refractive Index
1.733
Safety and Handling
Safety Statements
S22;S24/25
Transport
UN 3335
Computational chemical data
  • Molecular Weight:168.23606g/mol
  • Molecular Formula:C18H25N5O2
  • Exact Mass:167.970356
  • Monoisotopic Mass:167.970356
  • Complexity:158
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:67.7
  • 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:1
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