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Molecule
3-Methyl-4-(Methylthio)Phenol
CAS: 3120-74-9 · C8H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3120-74-9
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
3120-74-9
SMILES
CSc1ccc(O)cc1C
InChI Key
VKALYYFVKBXHTF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
Names and Synonyms
- 3-Methyl-4-(Methylthio)Phenol Synonym
- Phenol, 3-methyl-4-(methylthio)- Synonym
- m-Cresol, 4-(methylthio)- Synonym
- 3-Methyl-4-(methylthio)phenol Synonym
- MMTP Synonym
- 4-(Methylthio)-m-cresol Synonym
- 4-(Methylthio)-3-methylphenol Synonym
- 4-Hydroxy-2-methylthioanisole Synonym
- NSC 87560 Synonym
- 4-Methylsulfanyl-3-methylphenol Synonym
- 3-Methyl-4-methylsulfanylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999995 g/mol | RDKit | |
| 154.234 g/mol | RDKit | |
| 156.12 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(SC)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKALYYFVKBXHTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-(methylthio)phenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4225200000000005 | RDKit |
| 2.4225 | RDKit | |
| Molar Refractivity | 44.62480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.04523594 g/mol | RDKit |
| Boiling Point | 148-151 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 154.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10OS.
