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Molecule
Thymol Blue
CAS: 76-61-9 · C27H30O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-61-9
- Molecular Formula
- C27H30O5S
- Molecular Mass
- 466.60 g/mol
Identifiers
CAS Registry Number
76-61-9
SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21
InChI Key
PRZSXZWFJHEZBJ-UHFFFAOYSA-N
InChI
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
Names and Synonyms
- Thymol Blue Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)- Synonym
- Thymolsulfonephthalein Synonym
- Thymol, 6,6′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)phenol] Synonym
- Thymol blue Synonym
- Thymolsulfophthalein Synonym
- NSC 11238 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.60 g/mol | CAS Common Chemistry |
| 466.59900000000016 g/mol | RDKit | |
| 466.599 g/mol | RDKit | |
| 466.592 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thymol_blue | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C2=CC(=C(O)C=C2C)C(C)C)(C3=CC(=C(O)C=C3C)C(C)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRZSXZWFJHEZBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C (decomp) | CAS Common Chemistry |
| Name | Thymol blue | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.82999999999998 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 5.9722400000000055 | RDKit |
| 5.9722 | RDKit | |
| 5.73 | chempirical lib | |
| Molar Refractivity | 128.46040000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 466.18139505999994 g/mol | RDKit |
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.
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MW = 466.60 g/mol. Edit any field — others recompute live.
