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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
Names and Synonyms:
Dithiodicaprolactam
2H-Azepin-2-one, 1,1′-dithiobis[hexahydro-
1,1′-Dithiobis[hexahydro-2H-azepin-2-one]
N,N′-Dicaprolactam disulfide
N,N′-Dithiodicaprolactam
Rhenocure S
N,N′-Dithiobis(hexahydro-2H-azepinone)
Rhenogran CLD 80
CLD 80
Dithiodicaprolactam
DTDC
DTDC 80
Accelerator CLD
CLD
1,1′-Dithiodiazepan-2-one
1-[(2-Oxoazepan-1-yl)disulfanyl]azepan-2-one
Identifiers:
SMILES:
O=C1CCCCCN1SSN1CCCCCC1=O
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
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 | 288.44 g/mol | CAS Common Chemistry |
| 288.43800000000005 g/mol | RDKit | |
| 288.09661988 g/mol | RDKit | |
| 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 |
| LogP | 3.003000000000002 | RDKit |
| Molar Refractivity | 75.54400000000004 | RDKit |
