5-Methyl-tetrahydrothiophen-2-one

ScientificNameLabel

5-Methyl-tetrahydrothiophen-2-one
PHCD compound ID :	2593
Chemical Names :	5-Methyl-tetrahydrothiophen-2-one
Molecular Formula :	C5H8O1S1
Molecular Weight :	116.029586

More Details :

Names & Synonyms:	5-methyltetrahydrothiophen-2-one , 5-methyl-2-thiolanone , 5-methylthiolan-2-one
Smiles:	C[C@@H]1CCC(=O)S1
InChi :	InChI=1S/C5H8OS/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1
InChi Key :	InChIKey=BNHNVGAUODLKKT-SCSAIBSYSA-N
PubChem ID :	530400

Rotatable bond count :	0	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	9.198852
Hydrogen bond donor count :	0	Electric dipole moment :	4.511
XLogP :	0.911	VDW volume :	107.342715
Molecular weight :	116.029586	HOMO-LUMO gap :	8.646000

Herb list :

White mustard - Brassica alba - خردل سفید

Refrences & Litretures:


301. Journal:'Journal of Chromatography A' Year:'930' Volume:'2001' Page:'1' DOI:'' Title:'Comparison of simultaneous distillation extraction and solid-phase microextraction for the determination of volatile ?avor components'

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