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Molecule
N-Octyl Beta-D-Thioglucopyranoside
CAS: 85618-21-9 · C14H28O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85618-21-9
- Molecular Formula
- C14H28O5S
- Molecular Mass
- 308.44 g/mol
Identifiers
CAS Registry Number
85618-21-9
SMILES
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
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
Names and Synonyms
- N-Octyl Beta-D-Thioglucopyranoside Common Name
- β-D-Glucopyranoside, octyl 1-thio- Synonym
- Octyl 1-thio-β-D-glucopyranoside Synonym
- Octyl β-D-thioglucopyranoside Synonym
- 1-n-Octyl β-D-thioglucopyranoside Synonym
- n-Octyl β-D-thioglucopyranoside Synonym
- Octyl β-thioglucoside Synonym
- S-Octyl-1-thio-β-D-glucopyranose Synonym
- Octyl β-D-1-thioglucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.44 g/mol | CAS Common Chemistry |
| 308.433 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Octyl_beta-D-thioglucopyranoside | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(SCCCCCCCC)C(O)C(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CGVLVOOFCGWBCS-RGDJUOJXSA-N | CAS Common Chemistry |
| Name | Octyl β-D-thioglucopyranoside | CAS Common Chemistry |
| n-Octyl beta-D-thioglucopyranoside | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 0.8799999999999999 | RDKit |
| 0.88 | RDKit | |
| Molar Refractivity | 79.60120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 308.165744996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 308.44 g/mol. Edit any field — others recompute live.
