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ScientificNameLabel
5-Methylthiopentyl isothiocyanate
PHCD compound ID : 2619
Chemical Names :
5-Methylthiopentyl isothiocyanate
Molecular Formula : C7H13N1S2
Molecular Weight : 175.048941
More Details :
Names & Synonyms: 1-isothiocyanato-5-methylsulfanyl-pentane , 1-isothiocyanato-5-(methylthio)pentane , 1-isothiocyanato-5-methylsulfanylpentane
Smiles: CSCCCCCN=C=S
InChi : InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChi Key : InChIKey=HBVIMVJTUQNSEP-UHFFFAOYSA-N
PubChem ID : 206037
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.545753
Hydrogen bond donor count : 0 Electric dipole moment : 4.165
XLogP : 3.562 VDW volume : 172.370242
Molecular weight : 175.048941 HOMO-LUMO gap : 8.061000
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'
508.      Journal:'Flavour Fragr. J'      Year:'2005'      Volume:'20'      Page:'158'      DOI:'10.1002/ffj.1335'      Title:'Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey'
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