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Molecule
Dipentamethylenethiuram Tetrasulfide
CAS: 120-54-7 · C12H20N2S6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-54-7
- Molecular Formula
- C12H20N2S6
- Molecular Mass
- 384.71 g/mol
Identifiers
CAS Registry Number
120-54-7
SMILES
S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1
InChI Key
VNDRMZTXEFFQDR-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2S6/c15-11(13-7-3-1-4-8-13)17-19-20-18-12(16)14-9-5-2-6-10-14/h1-10H2
Names and Synonyms
- Dipentamethylenethiuram Tetrasulfide Common Name
- TRA (accelerator) Synonym
- Methanethione, 1,1′-tetrathiobis[1-(1-piperidinyl)- Synonym
- Tetrasulfide, bis(piperidinothiocarbonyl) Synonym
- Piperidine, 1,1′-(tetrathiodicarbonothioyl)bis- Synonym
- 1,1′-Tetrathiobis[1-(1-piperidinyl)methanethione] Synonym
- Dipentamethylenethiuram tetrasulfide Synonym
- Tetrone A Synonym
- Bis(pentamethylene)thiuram tetrasulfide Synonym
- Bis(piperidinothiocarbonyl) tetrasulfide Synonym
- Thiuram MT Synonym
- Nocceler TRA Synonym
- Tetron A Synonym
- Sulfads Synonym
- Soxinol TRA Synonym
- Sanceler TRA Synonym
- Sanceler TRA-C Synonym
- NSC 4823 Synonym
- Accel TRA Synonym
- TRA Synonym
- KE 7699 Synonym
- DPTT Synonym
- Accelerator DPTT Synonym
- Ekaland DPTT-C Synonym
- Rhenogran DPTT 70 Synonym
- DPTT 70 Synonym
- TRA 70 Synonym
- Accelerator TRA Synonym
- (Piperidine-1-carbothioyltrisulfanyl) piperidine-1-carbodithioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.71 g/mol | CAS Common Chemistry |
| 384.7080000000004 g/mol | RDKit | |
| 384.708 g/mol | RDKit | |
| 384.666 g/mol | chempirical lib | |
| Canonical SMILES | S=C(SSSSC(=S)N1CCCCC1)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2S6/c15-11(13-7-3-1-4-8-13)17-19-20-18-12(16)14-9-5-2-6-10-14/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VNDRMZTXEFFQDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipentamethylenethiuram tetrasulfide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 5.205800000000004 | RDKit |
| 5.2058 | RDKit | |
| Molar Refractivity | 106.40800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 383.99507464000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 384.71 g/mol. Edit any field — others recompute live.
