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Home> Encyclopedia > Hot Product Listed 2   > 2(1H)-Pyridinethione,3-methyl-5-nitro-
181820-04-2 structure

2(1H)-Pyridinethione,3-methyl-5-nitro-

Iupac Name:1-(1,3-benzothiazol-4-yl)ethanol
CAS No.:181820-04-2
Molecular Weight:179.237
Molecular Formula:C12H21N2+ (isomer)
Names and Identifiers
Synonyms

2-Pyridinethiol,3-methyl-5-nitro- (8CI) DTXSID30404330 HE132370 NSC 69796 nsc69796 nsc-69796

Inchi
InChI=1S/C9H9NOS/c1-6(11)7-3-2-4-8-9(7)10-5-12-8/h2-6,11H,1H3
InChkey
RGKLQOBIATYNJB-UHFFFAOYSA-N
Canonical Smiles
CC(C1=C2C(=CC=C1)SC=N2)O
Properties
Boiling Point
332.1 °C at 760 mmHg
Flash Point
193.5°C
Computational chemical data
  • Molecular Weight:179.237g/mol
  • Molecular Formula:C12H21N2+
  • 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 AyRjRACD8KBxCDhI2DwoTJgINqLgkZGEcAhmwAFI2AeQwKAOAAAAgAACAQAAAAEAAAQCAAAAAAAA AA==
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