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Molecule
Tetrabutylthiuram Disulfide
CAS: 1634-02-2 · C18H36N2S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1634-02-2
- Molecular Formula
- C18H36N2S4
- Molecular Mass
- 408.77 g/mol
Identifiers
CAS Registry Number
1634-02-2
SMILES
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
InChI Key
PGAXJQVAHDTGBB-UHFFFAOYSA-N
InChI
InChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
Names and Synonyms
- Tetrabutylthiuram Disulfide Common Name
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N,N′,N′-tetrabutyl- Synonym
- Disulfide, bis(dibutylthiocarbamoyl) Synonym
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrabutyl- Synonym
- Tetrabutylthiuram disulfide Synonym
- Methanethioamide, 1,1′-dithiobis[N,N-dibutyl- Synonym
- Bis(dibutylthiocarbamoyl) disulfide Synonym
- N,N,N′,N′-Tetrabutylthiuram disulfide Synonym
- Nocceler TBT Synonym
- Butyl Tuads Synonym
- Robac TBUT Synonym
- Nocceler TBT-N Synonym
- NSC 677476 Synonym
- E-BT 55 Synonym
- TBTD Synonym
- Accel TBT-P Synonym
- Tetra-n-butylthiuram disulfide Synonym
- Sanceler TBT Synonym
- Zinc ionophore I Synonym
- TBTD 70 Synonym
- TBT-P Synonym
- Nocceler TBT-P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.77 g/mol | CAS Common Chemistry |
| 408.7680000000003 g/mol | RDKit | |
| 408.768 g/mol | RDKit | |
| 408.74 g/mol | chempirical lib | |
| Canonical SMILES | S=C(SSC(=S)N(CCCC)CCCC)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGAXJQVAHDTGBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Tetrabutylthiuram disulfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 6.742000000000007 | RDKit |
| 6.742 | RDKit | |
| Molar Refractivity | 123.15600000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 408.176133152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 408.77 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H36N2S4.
