Back to Search
Molecule
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
Identifiers
CAS Registry Number
971-15-3
SMILES
S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1
InChI Key
HPFHYRNETZEPIV-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(1-Piperidinylthioxomethyl) Hexasulfide Common Name
- Hexasulfide, bis(1-piperidinylthioxomethyl) Synonym
- Hexasulfide, bis(piperidinothiocarbonyl) Synonym
- Piperidine, 1,1′-(hexathiodicarbonothioyl)bis- Synonym
- Bis(1-piperidinylthioxomethyl) hexasulfide Synonym
- Dipentamethylenethiuram hexasulfide Synonym
- Robac P 25 Synonym
- Bis(pentamethylene thiuram) hexasulfide Synonym
- Bostex 224 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.84 g/mol | CAS Common Chemistry |
| 448.8420000000005 g/mol | RDKit | |
| 448.842 g/mol | RDKit | |
| 448.786 g/mol | chempirical lib | |
| 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 |
| 6.5022 | RDKit | |
| Molar Refractivity | 121.59000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 447.93921664000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 448.84 g/mol. Edit any field — others recompute live.
