chempirical

N-Octyl beta-D-thioglucopyranoside

C14H28O5SCAS 85618-21-9308.43 g/mol

Open in Covalent MOL file
SOOHOHOHHO
AlcoholEtherSulfide

Properties

Molecular formula
C14H28O5S
Molar mass
308.43 g/mol
Exact mass
308.1657 Da
logP
0.88Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
9
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
85618-21-9
SMILES
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
CGVLVOOFCGWBCS-RGDJUOJXSA-N
InChI
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • β-D-Glucopyranoside, octyl 1-thio-
  • Octyl 1-thio-β-D-glucopyranoside
  • Octyl β-D-thioglucopyranoside
  • 1-n-Octyl β-D-thioglucopyranoside
  • n-Octyl β-D-thioglucopyranoside
  • Octyl β-thioglucoside
  • S-Octyl-1-thio-β-D-glucopyranose
  • Octyl β-D-1-thioglucopyranoside

Work with N-Octyl beta-D-thioglucopyranoside

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-Heptyl β-D-thioglucoside85618-20-8100 % similar Octyl α-D-glucopyranoside29781-80-465 % similar Octyl glucoside29836-26-865 % similar Decyl glucoside58846-77-865 % similar Hexyl β-D-glucopyranoside59080-45-465 % similar Lauryl glucoside59122-55-365 % similar Nonyl β-D-glucopyranoside69984-73-265 % similar Dodecyl β-D-maltoside69227-93-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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