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N1,N2-Didodecylethanedithioamide
CAS: 120-88-7 | C26H52N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-88-7
Molecular Formula:
C26H52N2S2
Molecular Mass:
456.85 g/mol
Names and Synonyms:
N1,N2-Didodecylethanedithioamide
Ethanedithioamide, N1,N2-didodecyl-
Oxamide, N,N′-didodecyldithio-
Ethanedithioamide, N,N′-didodecyl-
N1,N2-Didodecylethanedithioamide
N,N′-Didodecyldithiooxamide
N,N′-Bis(dodecyl)dithiooxamide
N,N′-Didodecyldithioxamide
N,N′-Didodecylethanedithioamide
NSC 44699
Identifiers:
SMILES:
CCCCCCCCCCCCNC(=S)C(=S)NCCCCCCCCCCCC
InChI:
InChI=1S/C26H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25(29)26(30)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,29)(H,28,30)
Key Properties
Melting Point
52-53 °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
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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 | 456.85 g/mol | CAS Common Chemistry |
| 456.8500000000005 g/mol | RDKit | |
| 456.35719166399997 g/mol | RDKit | |
| Canonical SMILES | S=C(NCCCCCCCCCCCC)C(=S)NCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25(29)26(30)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,29)(H,28,30) | CAS Common Chemistry |
| InChI Key | InChIKey=MQCQUDOKUAAVFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | N1,N2-Didodecylethanedithioamide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 8.662200000000004 | RDKit |
| Molar Refractivity | 144.88939999999988 | RDKit |
