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ScientificNameLabel
Isobornyl thiocyanoacetate
PHCD compound ID : 5310
Chemical Names :
Isobornyl thiocyanoacetate
Molecular Formula : C13H19N1O2S1
Molecular Weight : 253.11365
More Details :
Names & Synonyms: (1,7,7-trimethylnorbornan-2-yl) 2-thiocyanatoacetate , 2-thiocyanatoacetic acid (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ester , (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate , (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoethanoate , 2-thiocyanatoacetic acid 2-bornyl ester
Smiles: N#CSCC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
InChi : InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13+/m0/s1
InChi Key : InChIKey=IXEVGHXRXDBAOB-OPQQBVKSSA-N
PubChem ID : 8267
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.445975
Hydrogen bond donor count : 0 Electric dipole moment : 4.483
XLogP : 3.218 VDW volume : 247.868203
Molecular weight : 253.11365 HOMO-LUMO gap : 8.449000
Herb list :
Refrences & Litretures:
  
860.      Journal:'Molecules'      Year:'2010'      Volume:'15'      Page:'7558'      DOI:'10.3390/molecules15117558'      Title:'Antifungal Activity of the Essential Oil of Illicium verum Fruit and Its Main Component trans-Anethole'
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