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Molecule
Probucol
CAS: 23288-49-5 · C31H48O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23288-49-5
- Molecular Formula
- C31H48O2S2
- Molecular Mass
- 516.86 g/mol
Identifiers
CAS Registry Number
23288-49-5
SMILES
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI Key
FYPMFJGVHOHGLL-UHFFFAOYSA-N
InChI
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
Names and Synonyms
- Probucol Common Name
- Phenol, 4,4′-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)- Synonym
- Acetone, bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole Synonym
- Phenol, 4,4′-(isopropylidenedithio)bis[2,6-di-tert-butyl- Synonym
- 4,4′-[(1-Methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)phenol Synonym
- DH 581 Synonym
- Probucol Synonym
- 4,4′-(Isopropylidenedithio)bis[2,6-di-tert-butylphenol] Synonym
- Biphenabid Synonym
- Bisbid Synonym
- Bisphenabid Synonym
- Lorelco Synonym
- Lurselle Synonym
- Lipomal Synonym
- Phenbutol Synonym
- Panavir Synonym
- Sinlestal Synonym
- NSC 652160 Synonym
- NSC 86225 Synonym
- 2,6-Di-tert-butyl-4-([2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl]sulfanyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.86 g/mol | CAS Common Chemistry |
| 516.8570000000003 g/mol | RDKit | |
| 516.857 g/mol | RDKit | |
| 520.629 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(SC(SC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)(C)C)=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYPMFJGVHOHGLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Probucol | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 9.908299999999995 | RDKit |
| 9.9083 | RDKit | |
| 9.31 | chempirical lib | |
| Molar Refractivity | 156.80659999999972 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6129 | RDKit |
| Exact Mass | 516.309572776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 516.86 g/mol. Edit any field — others recompute live.
