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Methyl 1-Thio-Β-D-Galactopyranoside
CAS: 155-30-6 | C7H14O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155-30-6
Molecular Formula:
C7H14O5S
Molecular Mass:
210.25 g/mol
Names and Synonyms:
Methyl 1-Thio-Β-D-Galactopyranoside
β-D-Galactopyranoside, methyl 1-thio-
Galactopyranoside, methyl 1-thio-, β-D-
Methyl 1-thio-β-D-galactopyranoside
TMG
Thiomethyl β-D-galactopyranoside
Methyl β-thiogalactoside
Methyl β-D-thiogalactopyranoside
Methyl 1-thio-β-D-galactoside
Identifiers:
SMILES:
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C7H14O5S/c1-13-7-6(11)5(10)4(9)3(2-8)12-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
Key Properties
Melting Point
174-175 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.25 g/mol | CAS Common Chemistry |
| 210.25100000000003 g/mol | RDKit | |
| 210.056194548 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(SC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O5S/c1-13-7-6(11)5(10)4(9)3(2-8)12-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZFNFLTVAMOOPJ-PZRMXXKTSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Methyl 1-thio-β-D-galactopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | -1.8507000000000007 | RDKit |
| Molar Refractivity | 47.28220000000003 | RDKit |
