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ScientificNameLabel
3-(Methylthio)propyl cyanide
PHCD compound ID : 2601
Chemical Names :
3-(Methylthio)propyl cyanide
Molecular Formula : C5H9N1S1
Molecular Weight : 115.04557
More Details :
Names & Synonyms: 4-methylsulfanylbutanenitrile , 4-(methylthio)butanenitrile , 4-(methylthio)butyronitrile
Smiles: CSCCCC#N
InChi : InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3
InChi Key : InChIKey=JPWPMBYFDCHLKL-UHFFFAOYSA-N
PubChem ID : 100962
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.700981
Hydrogen bond donor count : 0 Electric dipole moment : 5.022
XLogP : 1.255 VDW volume : 119.269249
Molecular weight : 115.04557 HOMO-LUMO gap : 8.667000
Herb list :
Refrences & Litretures:
  
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'
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