Ethyl 1-thio-D-galactopyranoside

C₈H₁₆O₅SCAS 56245-60-4224.27 g/mol

Open in Covalent MOL file

Alcohol Ether Sulfide

Properties

Molecular formula: C₈H₁₆O₅S
Molar mass: 224.27 g/mol
Exact mass: 224.0718 Da
logP: -1.46Crippen estimate
Polar surface area: 90.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 3
Stereocentres: S, R, S, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56245-60-4

SMILES

CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

InChIKey

CHAHFVCHPSPXOE-HNEXDWKRSA-N

InChI

InChI=1S/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.39 (d, J = 7.0 Hz, 1H), 4.81 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 2.52 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.26 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 92.7, 86.2, 80.1, 78.6, 78.1, 62.5, 24.6, 16.0.

[M + H]+

[M + H]+ Calcd for C8H17O5S 225.0791

[M + Na]+

[M + Na]+ Calcd for C8H16NaO5S 247.0611

[M − H]−

[M − H]− Calcd for C8H15O5S 223.0646

Elemental analysis

Anal. Calcd for C8H16O5S: C, 42.84; H, 7.19; S, 14.30.

Weigh it out

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

Names and synonyms

1 name

Ethyl-beta-D-thiogalactopyranoside

Work with Ethyl 1-thio-D-galactopyranoside

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-thioglucoside85618-20-865 % similar N-Octyl beta-D-thioglucopyranoside85618-21-965 % similar Methyl 1-thio-β-D-galactopyranoside155-30-664 % similar Isopropyl β-D-1-thiogalactopyranoside367-93-160 % similar D-Galactopyranose10257-28-048 % similar β-D-Glucose492-61-548 % similar α-D-Glucose492-62-648 % similar β-D-Allopyranose7283-09-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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