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Molecule
N1,N2-Didodecylethanedithioamide
CAS: 120-88-7 · C26H52N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-88-7
- Molecular Formula
- C26H52N2S2
- Molecular Mass
- 456.85 g/mol
Identifiers
CAS Registry Number
120-88-7
SMILES
CCCCCCCCCCCCNC(=S)C(=S)NCCCCCCCCCCCC
InChI Key
MQCQUDOKUAAVFO-UHFFFAOYSA-N
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)
Names and Synonyms
- N1,N2-Didodecylethanedithioamide Systematic Name
- Ethanedithioamide, N1,N2-didodecyl- Synonym
- Oxamide, N,N′-didodecyldithio- Synonym
- Ethanedithioamide, N,N′-didodecyl- Synonym
- N1,N2-Didodecylethanedithioamide Synonym
- N,N′-Didodecyldithiooxamide Synonym
- N,N′-Bis(dodecyl)dithiooxamide Synonym
- N,N′-Didodecyldithioxamide Synonym
- N,N′-Didodecylethanedithioamide Synonym
- NSC 44699 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.85 g/mol | CAS Common Chemistry |
| 456.8500000000005 g/mol | RDKit | |
| 456.836 g/mol | chempirical lib | |
| 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 |
| 8.6622 | RDKit | |
| Molar Refractivity | 144.88939999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 456.35719166399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 456.85 g/mol. Edit any field — others recompute live.
