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Pyrazine, 2-[(2-methyl-3-furanyl)thio]-3-(2-methylpropyl)- structure
Pyrazine, 2-[(2-methyl-3-furanyl)thio]-3-(2-methylpropyl)- structure

Pyrazine, 2-[(2-methyl-3-furanyl)thio]-3-(2-methylpropyl)-

CAS No.:480-76-2
Molecular Weight:369.414
1. Names and Identifiers
1.1 Name
Pyrazine, 2-[(2-methyl-3-furanyl)thio]-3-(2-methylpropyl)-
1.2 CAS No.
480-76-2
1.3 CID
78358487
1.4 Molecular Formula
C11H22BR2N2O (isomer)
1.5 Inchi
InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
1.6 InChkey
FMWJEBGSMAOQNN-YLFNNMARSA-N
1.7 Canonical Smiles
CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O
1.8 Isomers Smiles
C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O
2. 3D Conformer
3. Properties
3.1 Vapour
4.8E-16mmHg at 25°C
3.2 Refractive Index
1.59
4. Computational chemical data
  • Molecular Weight:369.414g/mol
  • Molecular Formula:C11H22BR2N2O
  • Compound Is Canonicalized:True
  • Exact Mass:369.179
  • Monoisotopic Mass:369.179
  • Complexity:635
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:117A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCI AiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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