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Molecule
Dithiodicaprolactam
CAS: 23847-08-7 · C12H20N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23847-08-7
- Molecular Formula
- C12H20N2O2S2
- Molecular Mass
- 288.44 g/mol
Identifiers
CAS Registry Number
23847-08-7
SMILES
O=C1CCCCCN1SSN1CCCCCC1=O
InChI Key
LGBYJXBCVZKJBL-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2
Names and Synonyms
- Dithiodicaprolactam Common Name
- 2H-Azepin-2-one, 1,1′-dithiobis[hexahydro- Synonym
- 1,1′-Dithiobis[hexahydro-2H-azepin-2-one] Synonym
- N,N′-Dicaprolactam disulfide Synonym
- N,N′-Dithiodicaprolactam Synonym
- Rhenocure S Synonym
- N,N′-Dithiobis(hexahydro-2H-azepinone) Synonym
- Rhenogran CLD 80 Synonym
- CLD 80 Synonym
- Dithiodicaprolactam Synonym
- DTDC Synonym
- DTDC 80 Synonym
- Accelerator CLD Synonym
- CLD Synonym
- 1,1′-Dithiodiazepan-2-one Synonym
- 1-[(2-Oxoazepan-1-yl)disulfanyl]azepan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.44 g/mol | CAS Common Chemistry |
| 288.43800000000005 g/mol | RDKit | |
| 288.438 g/mol | RDKit | |
| 288.424 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(SSN2C(=O)CCCCC2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LGBYJXBCVZKJBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dithiodicaprolactam | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| LogP | 3.003000000000002 | RDKit |
| 3.003 | RDKit | |
| Molar Refractivity | 75.54400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 288.09661988 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.
External Resources
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MW = 288.44 g/mol. Edit any field — others recompute live.
