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ScientificNameLabel
Allyl isothiocyanate
PHCD compound ID : 2589
Chemical Names :
Allyl isothiocyanate
Molecular Formula : C4H5N1S1
Molecular Weight : 99.01427
More Details :
Names & Synonyms: 3-isothiocyanatoprop-1-ene , 3-isothiocyanato-1-propene
Smiles: C=CCN=C=S
InChi : InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChi Key : InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N
PubChem ID : 5971
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.884165
Hydrogen bond donor count : 0 Electric dipole moment : 4.549
XLogP : 1.721 VDW volume : 99.336805
Molecular weight : 99.01427 HOMO-LUMO gap : 8.314000
Herb list :
Refrences & Litretures:
  
301.      Journal:'Journal of Chromatography A'      Year:'930'      Volume:'2001'      Page:'1'      DOI:''      Title:'Comparison of simultaneous distillation extraction and solid-phase microextraction for the determination of volatile ?avor components'
302.      Journal:'Food Chemistry'      Year:'2014'      Volume:'165'      Page:'560'      DOI:'10.1016/j.foodchem.2014.05.126'      Title:'Chemical composition, antimicrobial property and microencapsulation of Mustard (Sinapis alba) seed essential oil by complex coacervation'
505.      Journal:'Microchemical Journal'      Year:'2009'      Volume:'93'      Page:'140'      DOI:'10.1016/j.microc.2009.05.011'      Title:'Evolution of Brassica rapa var. rapa L. volatile composition by HS-SPME and GC/IT-MS'
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