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ScientificNameLabel
4-Methylpentylisothiocyante
PHCD compound ID : 2614
Chemical Names :
4-Methylpentylisothiocyante , 4-Methylpentyl isothiocyanate
Molecular Formula : C7H13N1S1
Molecular Weight : 143.07687
More Details :
Names & Synonyms: 1-isothiocyanato-4-methyl-pentane , 1-isothiocyanato-4-methylpentane
Smiles: S=C=NCCCC(C)C
InChi : InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChi Key : InChIKey=CZWUENKYXFGDIG-UHFFFAOYSA-N
PubChem ID : 519452
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.804631
Hydrogen bond donor count : 0 Electric dipole moment : 4.715
XLogP : 3.879 VDW volume : 153.861218
Molecular weight : 143.07687 HOMO-LUMO gap : 8.369000
Herb list :
Refrences & Litretures:
  
304.      Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences'      Year:'2011'      Volume:'2'      Page:'1136'      DOI:''      Title:'Chemical Composition and Antimicrobial Activity of the Essential Oil from Sinapis alba L. and Sinapis arvensis L. (Brassicaceae) growing wild in Jordan'
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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