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Home> Hot Product Listed T   > T6534980
558466-12-9 structure

T6534980

Iupac Name:6-chloropyridine-3-thiol
CAS No.:558466-12-9
Molecular Weight:145.604
Molecular Formula:C15H21N5OS (isomer)
Names and Identifiers
Synonyms

3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-n-ethyl-n-[(3-fluoro-4-methoxyphenyl)methyl]benzamide MCULE-8880406184 MOLPORT-009-223-928 Z67735224

Inchi
InChI=1S/C5H4ClNS/c6-5-2-1-4(8)3-7-5/h1-3,8H
InChkey
HCDCXEQCZNVOSX-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=NC=C1S)Cl
Properties
Refractive Index
1.614
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:145.604g/mol
  • Molecular Formula:C15H21N5OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:144.975
  • Monoisotopic Mass:144.975
  • Complexity:78.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:13.9A^2
  • Heavy Atom Count:8
  • 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: AAADcYBiAABEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAYAAAAACALBUiQ8gZIIEASg ADBnRACCgCAxByAI2Dw4ZpgIIOLBk5GEIAhggADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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