Heptyl 1-thiohexopyranoside

Catalog Number	ACM85618208-1
CAS	85618-20-8
Structure
Synonyms	N-heptyl β-d-thioglucopyranoside
IUPAC Name	(2S,3R,4S,5S,6R)-2-Heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	294.41
Molecular Formula	C13H26O5S
Canonical SMILES	CCCCCCCSC1C(C(C(C(O1)CO)O)O)O
InChI	InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChI Key	HPEGNLMTTNTJSP-LBELIVKGSA-N
Melting Point	96.1-98.3 °C
Purity	98%+
Complexity	241
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	294.1500951
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Monoisotopic Mass	294.1500951
Rotatable Bond Count	8
Topological Polar Surface Area	115 Ų

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Heptyl 1-thiohexopyranoside (85618-20-8)

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