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Molecule
Dodecyl Sulfide
CAS: 2469-45-6 · C24H50S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2469-45-6
- Molecular Formula
- C24H50S
- Molecular Mass
- 370.73 g/mol
Identifiers
CAS Registry Number
2469-45-6
SMILES
CCCCCCCCCCCCSCCCCCCCCCCCC
InChI Key
UPYPTOCXMIWHSG-UHFFFAOYSA-N
InChI
InChI=1S/C24H50S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
Names and Synonyms
- Dodecyl Sulfide Synonym
- Dodecane, 1,1′-thiobis- Synonym
- Dodecyl sulfide Synonym
- 1,1′-Thiobis[dodecane] Synonym
- Didodecyl sulfide Synonym
- Dilauryl sulfide Synonym
- n-Dodecyl sulfide Synonym
- Bis(n-dodecyl) sulfide Synonym
- Bis(dodecyl) sulfide Synonym
- Di-n-dodecyl sulfide Synonym
- NSC 12039 Synonym
- 1-Dodecylsulfanyldodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.73 g/mol | CAS Common Chemistry |
| 370.7310000000003 g/mol | RDKit | |
| 370.731 g/mol | RDKit | |
| 370.724 g/mol | chempirical lib | |
| Canonical SMILES | S(CCCCCCCCCCCC)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H50S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPYPTOCXMIWHSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | Dodecyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.561399999999999 | RDKit |
| 9.5614 | RDKit | |
| 10.21 | chempirical lib | |
| Molar Refractivity | 121.0130000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 370.3633226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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 = 370.73 g/mol. Edit any field — others recompute live.
