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ScientificNameLabel
Isopropylisothiocyanate
PHCD compound ID : 1594
Chemical Names :
isopropyl isothiocyanate , Isopropylisothiocyanate
Molecular Formula : C4H7N1S1
Molecular Weight : 101.02992
More Details :
Names & Synonyms: 2-isothiocyanatopropane
Smiles: CC(N=C=S)C
InChi : InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChi Key : InChIKey=VHBFEIBMZHEWSX-UHFFFAOYSA-N
PubChem ID : 75263
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.824964
Hydrogen bond donor count : 0 Electric dipole moment : 5.041
XLogP : 2.401 VDW volume : 101.973264
Molecular weight : 101.02992 HOMO-LUMO gap : 8.498000
Herb list :
Refrences & Litretures:
  
177.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'517'      DOI:'10.1080/10412905.2008.9700076'      Title:'Volatile Constituents of Leaves and Stems of Nasturtium officinale R. Br'
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'
762.      Journal:'Iranian Journal of Pharmaceutical Sciences'      Year:'2010'      Volume:'6'      Page:'141'      DOI:''      Title:'Volatile Constituents of the Seed Kernel and Leaf of Moringa peregrina (Forssk.) Fiori, Agricolt. Cultivated in Chabahar (Iran)'
764.      Journal:'Research in Pharmaceutical Sciences'      Year:'2012'      Volume:'7'      Page:'51'      DOI:''      Title:'Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori'
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