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Molecule
4-(Methylthio)Phenol
CAS: 1073-72-9 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1073-72-9
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
1073-72-9
SMILES
CSc1ccc(O)cc1
InChI Key
QASBCTGZKABPKX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Names and Synonyms
- 4-(Methylthio)Phenol Synonym
- Phenol, 4-(methylthio)- Synonym
- Phenol, p-(methylthio)- Synonym
- Phenol, p-methylmercapto- Synonym
- 4-(Methylthio)phenol Synonym
- p-(Methylthio)phenol Synonym
- p-Hydroxyphenyl methyl sulfide Synonym
- 4-(Methylmercapto)phenol Synonym
- p-Hydroxythioanisole Synonym
- Methyl 4-hydroxyphenyl sulfide Synonym
- 4-Hydroxyphenyl methyl sulfide Synonym
- 4-Methylsulfanylphenol Synonym
- NSC 75840 Synonym
- 4-(Methylsulfenyl)phenol Synonym
- 4-Hydroxythioanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.20699999999997 g/mol | RDKit | |
| 140.207 g/mol | RDKit | |
| 142.093 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| Boiling Point | 113 °C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QASBCTGZKABPKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 4-(Methylthio)phenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1140999999999996 | RDKit |
| 2.1141 | RDKit | |
| Molar Refractivity | 39.88780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
