Hexyl b-D-thioglucopyranoside

Catalog	DGS85618195
CAS	85618-19-5
Structure
Synonyms	Nonyl 2-acetamido-2-deoxy-β-D-glucopyranoside
IUPAC Name	(2S,3R,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	280.38
Molecular Formula	C12H24O5S
InChI	InChI=1S/C12H24O5S/c1-2-3-4-5-6-18-12-11(16)10(15)9(14)8(7-13)17-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12+/m1/s1
InChI Key	ATFNYTMEOCLMPS-ZIQFBCGOSA-N
Melting Point	56-58 °C
Purity	≥95%
Appearance	White to off-white waxy solid
Complexity	229
Exact Mass	280.13444504
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
MDL Number	MFCD00270004
Monoisotopic Mass	280.13444504
Rotatable Bond Count	7
Topological Polar Surface Area	115 Ų
XLogP3-AA	1.1