n-Heptyl β-D-thioglucoside

C13H26O5SCAS 85618-20-8294.41 g/mol

Open in Covalent MOL file
SOOHOHOHHO
AlcoholEtherSulfide

Properties

Molecular formula
C13H26O5S
Molar mass
294.41 g/mol
Exact mass
294.1501 Da
logP
0.49Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
8
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
85618-20-8
SMILES
CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
HPEGNLMTTNTJSP-LBELIVKGSA-N
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • β-D-Glucopyranoside, heptyl 1-thio-
  • Heptyl 1-thio-β-D-glucopyranoside
  • Heptyl-β-thioglucoside
  • n-Heptyl β-D-thioglucopyranoside

Work with n-Heptyl β-D-thioglucoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Octyl beta-D-thioglucopyranoside85618-21-9100 % similar Octyl α-D-glucopyranoside29781-80-465 % similar Octyl glucoside29836-26-865 % similar Decyl glucoside58846-77-865 % similar n-Hexyl beta-D-glucopyranoside59080-45-465 % similar Lauryl glucoside59122-55-365 % similar Nonyl β-D-glucopyranoside69984-73-265 % similar Ethyl 1-thio-D-galactopyranoside56245-60-465 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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