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Bis(1-Piperidinylthioxomethyl) Hexasulfide
CAS: 971-15-3 | C12H20N2S8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
971-15-3
Molecular Formula:
C12H20N2S8
Molecular Mass:
448.84 g/mol
Names and Synonyms:
Bis(1-Piperidinylthioxomethyl) Hexasulfide
Hexasulfide, bis(1-piperidinylthioxomethyl)
Hexasulfide, bis(piperidinothiocarbonyl)
Piperidine, 1,1′-(hexathiodicarbonothioyl)bis-
Bis(1-piperidinylthioxomethyl) hexasulfide
Dipentamethylenethiuram hexasulfide
Robac P 25
Bis(pentamethylene thiuram) hexasulfide
Bostex 224
Identifiers:
SMILES:
S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1
InChI:
InChI=1S/C12H20N2S8/c15-11(13-7-3-1-4-8-13)17-19-21-22-20-18-12(16)14-9-5-2-6-10-14/h1-10H2
Key Properties
Melting Point
135-136 °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 | 448.84 g/mol | CAS Common Chemistry |
| 448.8420000000005 g/mol | RDKit | |
| 447.93921664000004 g/mol | RDKit | |
| Canonical SMILES | S=C(SSSSSSC(=S)N1CCCCC1)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2S8/c15-11(13-7-3-1-4-8-13)17-19-21-22-20-18-12(16)14-9-5-2-6-10-14/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HPFHYRNETZEPIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | Bis(1-piperidinylthioxomethyl) hexasulfide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 6.502200000000005 | RDKit |
| Molar Refractivity | 121.59000000000005 | RDKit |
