5-Methylthiopentanonitrile

ScientificNameLabel

5-Methylthiopentanonitrile
PHCD compound ID :	5279
Chemical Names :	5-Methylthiopentanonitrile
Molecular Formula :	C6H11N1S1
Molecular Weight :	129.06122

More Details :

Names & Synonyms:	5-methylsulfanylpentanenitrile , 5-(methylthio)pentanenitrile , 5-(methylthio)valeronitrile
Smiles:	CSCCCCC#N
InChi :	InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3
InChi Key :	InChIKey=XPUDGEZWSNPCMM-UHFFFAOYSA-N
PubChem ID :	93320

Rotatable bond count :	4	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.650573
Hydrogen bond donor count :	0	Electric dipole moment :	3.184
XLogP :	1.613	VDW volume :	136.565233
Molecular weight :	129.06122	HOMO-LUMO gap :	8.675000

Herb list :

Rocket, Roquette - Eruca sativa - منداب

Refrences & Litretures:


844. Journal:'Flavour Fragr. J' Year:'2002' Volume:'17' Page:'187' DOI:'10.1002/ffj.1079' Title:'Composition of the essential oil from the leaves of Eruca sativa'

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