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N-Heptyl Β-D-Thioglucoside
CAS: 85618-20-8 | C13H26O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85618-20-8
Molecular Formula:
C13H26O5S
Molecular Mass:
294.41 g/mol
Names and Synonyms:
N-Heptyl Β-D-Thioglucoside
β-D-Glucopyranoside, heptyl 1-thio-
Heptyl 1-thio-β-D-glucopyranoside
Heptyl-β-thioglucoside
n-Heptyl β-D-thioglucopyranoside
n-Heptyl β-D-thioglucoside
Identifiers:
SMILES:
CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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
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 | 294.41 g/mol | CAS Common Chemistry |
| 294.413 g/mol | RDKit | |
| 294.150094932 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(SCCCCCCC)C(O)C(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HPEGNLMTTNTJSP-LBELIVKGSA-N | CAS Common Chemistry |
| Name | n-Heptyl β-D-thioglucoside | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 0.4898999999999996 | RDKit |
| Molar Refractivity | 74.98420000000003 | RDKit |
