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3-Methyl-4-(Methylthio)Phenol
CAS: 3120-74-9 | C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3120-74-9
Molecular Formula:
C8H10OS
Molecular Weight:
154.23399999999995 g/mol
Names and Synonyms:
3-Methyl-4-(Methylthio)Phenol
Phenol, 3-methyl-4-(methylthio)-
m-Cresol, 4-(methylthio)-
3-Methyl-4-(methylthio)phenol
MMTP
4-(Methylthio)-m-cresol
4-(Methylthio)-3-methylphenol
4-Hydroxy-2-methylthioanisole
NSC 87560
4-Methylsulfanyl-3-methylphenol
3-Methyl-4-methylsulfanylphenol
Identifiers:
SMILES:
CSc1ccc(O)cc1C
InChI:
InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.23 g/mol | Legacy Database |
| cas-boiling-point | 148-151 °C @ Press: 15 Torr | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(SC)C(=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VKALYYFVKBXHTF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 57 °C | Legacy Database | |
| cas-name | 3-Methyl-4-(methylthio)phenol | Legacy Database | |
| LogP | 2.4225200000000005 | RDKit | |
| Molecular | Molecular Weight | 154.23399999999995 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.04523594 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 44.62480000000003 | RDKit |
