3-Methylthiopropyl isothiocyanate

ScientificNameLabel

3-Methylthiopropyl isothiocyanate
PHCD compound ID :	3624
Chemical Names :	3-Methylthiopropyl isothiocyanate
Molecular Formula :	C5H9N1S2
Molecular Weight :	147.017641

More Details :

Names & Synonyms:	1-isothiocyanato-3-methylsulfanyl-propane , 1-isothiocyanato-3-(methylthio)propane , 1-isothiocyanato-3-methylsulfanylpropane
Smiles:	CSCCCN=C=S
InChi :	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChi Key :	InChIKey=LDKSCZJUIURGMW-UHFFFAOYSA-N
PubChem ID :	62351

Rotatable bond count :	4	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.793979
Hydrogen bond donor count :	0	Electric dipole moment :	5.814
XLogP :	2.846	VDW volume :	137.778273
Molecular weight :	147.017641	HOMO-LUMO gap :	8.275000

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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