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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
Names and Synonyms:
Dodecyl Sulfide
Dodecane, 1,1′-thiobis-
Dodecyl sulfide
1,1′-Thiobis[dodecane]
Didodecyl sulfide
Dilauryl sulfide
n-Dodecyl sulfide
Bis(n-dodecyl) sulfide
Bis(dodecyl) sulfide
Di-n-dodecyl sulfide
NSC 12039
1-Dodecylsulfanyldodecane
Identifiers:
SMILES:
CCCCCCCCCCCCSCCCCCCCCCCCC
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
Key Properties
Melting Point
40 °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 | 370.73 g/mol | CAS Common Chemistry |
| 370.7310000000003 g/mol | RDKit | |
| 370.3633226 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 121.0130000000001 | RDKit |
