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Furan, 2-(methylsulfinyl)- structure
Furan, 2-(methylsulfinyl)- structure

Furan, 2-(methylsulfinyl)-

Iupac Name:5-bromo-2-(2-methoxyphenyl)pyridine
CAS No.:1194683-55-0
Molecular Weight:264.122
1. Names and Identifiers
1.1 Name
Furan, 2-(methylsulfinyl)-
1.2 CAS No.
1194683-55-0
1.3 CID
49758518
1.4 Molecular Formula
C2H3CLHGO2 (isomer)
1.5 Inchi
InChI=1S/C12H10BrNO/c1-15-12-5-3-2-4-10(12)11-7-6-9(13)8-14-11/h2-8H,1H3
1.6 InChkey
ANGPUYMWRRGPEB-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=CC=CC=C1C2=NC=C(C=C2)Br
1.8 Isomers Smiles
COC1=CC=CC=C1C2=NC=C(C=C2)Br
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:264.122g/mol
  • Molecular Formula:C2H3CLHGO2
  • Compound Is Canonicalized:True
  • Exact Mass:262.995
  • Monoisotopic Mass:262.995
  • Complexity:200
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:22.1A^2
  • Heavy Atom Count:15
  • 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: AAADccByIAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgBAAAABrAzBngY+hpIIFACg AzRnRACCiCAxIiQI2CA+bLgMJuLEsZuEMChmwBHI6heQwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAA AA==
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