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Molecule
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
Identifiers
CAS Registry Number
2664-63-3
SMILES
Oc1ccc(Sc2ccc(O)cc2)cc1
InChI Key
VWGKEVWFBOUAND-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Thiodiphenol Synonym
- 4-(4-Hydroxyphenylthio)phenol Synonym
- NSC 203030 Synonym
- Bis(p-hydroxyphenyl)thioether Synonym
- Bisphenol T Synonym
- 4-(4-Hydroxyphenyl)sulfanylphenol Synonym
- 4,4′-Thiodbisphenol Synonym
- Phenol, 4,4′-thiobis- Synonym
- Phenol, 4,4′-thiodi- Synonym
- Phenol, p,p′-thiodi- Synonym
- Phenol, p,p′-thiobis- Synonym
- 4,4′-Thiobis[phenol] Synonym
- 4,4′-Thiodiphenol Synonym
- p,p′-Dihydroxydiphenyl sulfide Synonym
- Bis(4-hydroxyphenyl) sulfide Synonym
- 4,4′-Dihydroxydiphenyl sulfide Synonym
- Thiobisphenol Synonym
- Bis(p-hydroxyphenyl) sulfide Synonym
- Bisphenol sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.28 g/mol | CAS Common Chemistry |
| 218.27700000000004 g/mol | RDKit | |
| 218.277 g/mol | RDKit | |
| 220.163 g/mol | chempirical lib | |
| 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 |
| 3.249 | RDKit | |
| Molar Refractivity | 60.33660000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.04015056 g/mol | RDKit |
| Boiling Point | 178-180 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 218.28 g/mol. Edit any field — others recompute live.
