4-Methylthiobutyl isothiocyanate

ScientificNameLabel

4-Methylthiobutyl isothiocyanate
PHCD compound ID :	5280
Chemical Names :	4-Methylthiobutyl isothiocyanate
Molecular Formula :	C6H11N1S2
Molecular Weight :	161.033291

More Details :

Names & Synonyms:	1-isothiocyanato-4-methylsulfanyl-butane , 1-isothiocyanato-4-(methylthio)butane , 1-isothiocyanato-4-methylsulfanylbutane
Smiles:	CSCCCCN=C=S
InChi :	InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
InChi Key :	InChIKey=IHQDGXUYTSZGOG-UHFFFAOYSA-N
PubChem ID :	78160

Rotatable bond count :	5	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.600050
Hydrogen bond donor count :	0	Electric dipole moment :	6.032
XLogP :	3.204	VDW volume :	155.074257
Molecular weight :	161.033291	HOMO-LUMO gap :	8.127000

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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