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4,4′-Thiodiphenol
CAS: 2664-63-3 | C12H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2664-63-3
Molecular Formula:
C12H10O2S
Molecular Mass:
218.28 g/mol
Names and Synonyms:
4,4′-Thiodiphenol
4-(4-Hydroxyphenylthio)phenol
NSC 203030
Bis(p-hydroxyphenyl)thioether
Bisphenol T
4-(4-Hydroxyphenyl)sulfanylphenol
4,4′-Thiodbisphenol
Phenol, 4,4′-thiobis-
Phenol, 4,4′-thiodi-
Phenol, p,p′-thiodi-
Phenol, p,p′-thiobis-
4,4′-Thiobis[phenol]
4,4′-Thiodiphenol
p,p′-Dihydroxydiphenyl sulfide
Bis(4-hydroxyphenyl) sulfide
4,4′-Dihydroxydiphenyl sulfide
Thiobisphenol
Bis(p-hydroxyphenyl) sulfide
Bisphenol sulfide
Identifiers:
SMILES:
Oc1ccc(Sc2ccc(O)cc2)cc1
InChI:
InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
Key Properties
Boiling Point
178-180 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
154-156 °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 | 218.28 g/mol | CAS Common Chemistry |
| 218.27700000000004 g/mol | RDKit | |
| 218.04015056 g/mol | RDKit | |
| Boiling Point | 178-180 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(SC2=CC=C(O)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=VWGKEVWFBOUAND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | 4,4′-Thiodiphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.2490000000000014 | RDKit |
| Molar Refractivity | 60.33660000000003 | RDKit |
