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Molecule
N-Heptyl Β-D-Thioglucoside
CAS: 85618-20-8 · C13H26O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85618-20-8
- Molecular Formula
- C13H26O5S
- Molecular Mass
- 294.41 g/mol
Identifiers
CAS Registry Number
85618-20-8
SMILES
CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
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
Names and Synonyms
- N-Heptyl Β-D-Thioglucoside Common Name
- β-D-Glucopyranoside, heptyl 1-thio- Synonym
- Heptyl 1-thio-β-D-glucopyranoside Synonym
- Heptyl-β-thioglucoside Synonym
- n-Heptyl β-D-thioglucopyranoside Synonym
- n-Heptyl β-D-thioglucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.41 g/mol | CAS Common Chemistry |
| 294.413 g/mol | RDKit | |
| 294.406 g/mol | chempirical lib | |
| 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 |
| 0.4899 | RDKit | |
| Molar Refractivity | 74.98420000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 294.150094932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 294.41 g/mol. Edit any field — others recompute live.
