N-Heptyl β-D-thioglucoside

C₁₃H₂₆O₅SCAS 85618-20-8294.41 g/mol

Open in Covalent MOL file

Alcohol Ether Sulfide

Properties

Molecular formula: C₁₃H₂₆O₅S
Molar mass: 294.41 g/mol
Exact mass: 294.1501 Da
logP: 0.49Crippen estimate
Polar surface area: 90.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 8
Stereocentres: S, R, S, S, Rin SMILES atom order

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

Weigh it out

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 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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