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Molecule
2,2′-Thiobis[4-(1,1,3,3-Tetramethylbutyl)Phenol]
CAS: 3294-03-9 · C28H42O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3294-03-9
- Molecular Formula
- C28H42O2S
- Molecular Mass
- 442.71 g/mol
Identifiers
CAS Registry Number
3294-03-9
SMILES
CC(C)(C)CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1
InChI Key
WQYFETFRIRDUPJ-UHFFFAOYSA-N
InChI
InChI=1S/C28H42O2S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3
Names and Synonyms
- 2,2′-Thiobis[4-(1,1,3,3-Tetramethylbutyl)Phenol] Systematic Name
- Phenol, 2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)- Synonym
- 2,2′-Thiobis[4-(1,1,3,3-tetramethylbutyl)phenol] Synonym
- 2,2′-Dihydroxy-5,5′-di-tert-octyldiphenyl sulfide Synonym
- 2,2′-Thiobis(4-tert-octylphenol) Synonym
- 2,2′-Thiobis(p-tert-octylphenol) Synonym
- Di[2-hydroxy-5-(tert-octyl)phenyl] sulfide Synonym
- 2,2′-Thiobis[4-(1,1,3,3-tetramethyl-butyl)phenol] Synonym
- 2,2′-Thiobis(4-tert-octylphenol) Synonym
- 2,2′-Thiodi(4-tert-octylphenol) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.71 g/mol | CAS Common Chemistry |
| 442.7090000000003 g/mol | RDKit | |
| 442.709 g/mol | RDKit | |
| 444.595 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(C=C1SC2=CC(=CC=C2O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H42O2S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQYFETFRIRDUPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | 2,2′-Thiobis[4-(1,1,3,3-tetramethylbutyl)phenol] | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 8.676600000000002 | RDKit |
| 8.6766 | RDKit | |
| 8.05 | chempirical lib | |
| Molar Refractivity | 134.5326 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 442.29055158399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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 = 442.71 g/mol. Edit any field — others recompute live.
