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Molecule
Antioxidant 2246S
CAS: 90-66-4 · C22H30O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-66-4
- Molecular Formula
- C22H30O2S
- Molecular Mass
- 358.55 g/mol
Identifiers
CAS Registry Number
90-66-4
SMILES
Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChI Key
MQWCQFCZUNBTCM-UHFFFAOYSA-N
InChI
InChI=1S/C22H30O2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3
Names and Synonyms
- Antioxidant 2246S Synonym
- 2246S Synonym
- 2,2′-Thiobis(4-Methyl-6-Tert-Butylphenol) Synonym
- Phenol, 2,2′-thiobis[6-(1,1-dimethylethyl)-4-methyl- Synonym
- p-Cresol, 2,2′-thiobis[6-tert-butyl- Synonym
- 2,2′-Thiobis[6-(1,1-dimethylethyl)-4-methylphenol] Synonym
- Advastab 406 Synonym
- Bis(5-methyl-3-tert-butyl-2-hydroxyphenyl) sulfide Synonym
- Thioalkofen BP Synonym
- 2,2′-Thiobis(6-tert-butyl-p-cresol) Synonym
- 2,2′-Thiobis(6-tert-butyl-4-methylphenol) Synonym
- Bis(5-methyl-3-tert-butyl-2-hydroxyphenyl) monosulfide Synonym
- CAO 6 Synonym
- 2,2′-Thiobis(4-methyl-6-tert-butylphenol) Synonym
- Thioalkophene BP Synonym
- Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide Synonym
- Bis(5-methyl-3-tert-butyl-2-oxyphenyl) monosulfide Synonym
- CAO 4 Synonym
- SAO 6 Synonym
- Irganox 1081 Synonym
- 2,2′-Dihydroxy-3,3′-di-tert-butyl-5,5′-dimethyldiphenyl sulfide Synonym
- Bis(2-hydroxy-3-tert-butyl-5-methylphenyl) sulfide Synonym
- Keminox 246T Synonym
- Lowinox TBP 6 Synonym
- NSC 67488 Synonym
- Irganox 1081FF Synonym
- Durad AX 18 Synonym
- 2,2′-Thiobis(4-methyl-6-t-butylphenol) Synonym
- 2,2′-Thiobis(6-tert-butyl-p-cresol) Synonym
- 2,2′-Thiobis(6-tert-butyl-4- methylphenol) Synonym
- 2-tert-Butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.55 g/mol | CAS Common Chemistry |
| 358.54700000000014 g/mol | RDKit | |
| 358.547 g/mol | RDKit | |
| 360.433 g/mol | chempirical lib | |
| Canonical SMILES | OC1=C(SC=2C=C(C=C(C2O)C(C)(C)C)C)C=C(C=C1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQWCQFCZUNBTCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 2,2′-Thiobis(4-methyl-6-tert-butylphenol) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.460840000000006 | RDKit |
| 6.4608 | RDKit | |
| Molar Refractivity | 107.21060000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 358.19665119999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 358.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H30O2S.
