3,4,5-Trimethyl Isothiazole

ScientificNameLabel

3,4,5-Trimethyl Isothiazole
PHCD compound ID :	5143
Chemical Names :	3,4,5-Trimethyl Isothiazole
Molecular Formula :	C6H9N1S1
Molecular Weight :	127.04557

More Details :

Names & Synonyms:	3,4,5-trimethylisothiazole , 3,4,5-trimethyl-1,2-thiazole
Smiles:	Cc1c(C)nsc1C
InChi :	InChI=1S/C6H9NS/c1-4-5(2)7-8-6(4)3/h1-3H3
InChi Key :	InChIKey=GGRRWFKQGMXXQS-UHFFFAOYSA-N
PubChem ID :	581460

Rotatable bond count :	0	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.766159
Hydrogen bond donor count :	0	Electric dipole moment :	3.764
XLogP :	1.213	VDW volume :	113.308775
Molecular weight :	127.04557	HOMO-LUMO gap :	8.485000

Herb list :

Tea - Camellia sinensis - چای

Refrences & Litretures:


814. Journal:'Natural Products: An Indian Journal' Year:'2013' Volume:'9' Page:'16' DOI:'' Title:'Comparison investigation of essential oils in tea (Camellia sinensis L.var. sinensis) clones'

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