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Home> Hot Product Listed T   > T6816446
1013-23-6 structure

T6816446

Iupac Name:dibenzothiophene 5-oxide
CAS No.:1013-23-6
Molecular Weight:200.255
Molecular Formula:C15H16N4OS2 (isomer)
Names and Identifiers
Synonyms

1-[1-(2-methylphenyl)ethyl]-3-{[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl}urea MCULE-6783081140 MOLPORT-009-536-414 Z353061822

Inchi
InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
InChkey
NGDPCAMPVQYGCW-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3S2=O
Properties
Vapour
2.87E-06mmHg at 25°C
Refractive Index
1.761
HS Code
2934999090
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:200.255g/mol
  • Molecular Formula:C15H16N4OS2
  • Compound Is Canonicalized:True
  • Exact Mass:200.03
  • Monoisotopic Mass:200.03
  • Complexity:227
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:36.3A^2
  • Heavy Atom Count:14
  • 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: AAADccBwIABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGAQAAAAADACAWAAwAYAAAAqA AiBCAEBCAAAgCBAIiBgAAIgIICKgERCAIAAggAAoiAcAgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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