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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
Names and Synonyms:
Probucol
Phenol, 4,4′-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-
Acetone, bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole
Phenol, 4,4′-(isopropylidenedithio)bis[2,6-di-tert-butyl-
4,4′-[(1-Methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)phenol
DH 581
Probucol
4,4′-(Isopropylidenedithio)bis[2,6-di-tert-butylphenol]
Biphenabid
Bisbid
Bisphenabid
Lorelco
Lurselle
Lipomal
Phenbutol
Panavir
Sinlestal
NSC 652160
NSC 86225
2,6-Di-tert-butyl-4-([2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl]sulfanyl)phenol
Identifiers:
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:
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
Key Properties
Melting Point
125 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.86 g/mol | CAS Common Chemistry |
| 516.8570000000003 g/mol | RDKit | |
| 516.309572776 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 156.80659999999972 | RDKit |
