Pentyl isothiocyanate

ScientificNameLabel

Pentyl isothiocyanate
PHCD compound ID :	3622
Chemical Names :	Pentyl isothiocyanate
Molecular Formula :	C6H11N1S1
Molecular Weight :	129.06122

More Details :

Names & Synonyms:	1-isothiocyanatopentane
Smiles:	CCCCCN=C=S
InChi :	InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChi Key :	InChIKey=SGHJUJBYMSVAJY-UHFFFAOYSA-N
PubChem ID :	69415

Rotatable bond count :	4	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.810394
Hydrogen bond donor count :	0	Electric dipole moment :	4.712
XLogP :	3.371	VDW volume :	136.565233
Molecular weight :	129.06122	HOMO-LUMO gap :	8.372000

Herb list :

Turnip - Brassica rapa - شلغم

Refrences & Litretures:


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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