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Methyl P-Tolyl Sulfide
CAS: 623-13-2 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-13-2
Molecular Formula:
C8H10S
Molecular Mass:
138.23 g/mol
Names and Synonyms:
Methyl P-Tolyl Sulfide
Benzene, 1-methyl-4-(methylthio)-
Sulfide, methyl p-tolyl
1-Methyl-4-(methylthio)benzene
4-(Methylthio)toluene
p-(Methylthio)toluene
p-Methylphenyl methyl sulfide
Methyl 4-methylphenyl sulfide
p-Tolyl methyl sulfide
p-Methylthioanisole
4-Methylthioanisole
Methyl p-tolyl sulfide
Methyl p-methylphenyl sulfide
NSC 6256
Methyl 4-tolyl sulfane
(4-Methylphenyl) methyl sulfide
Methyl p-tolylthioether
4-(Methylsulfanyl)toluene
1-Methyl-4-(methylsulfanyl)benzene
Identifiers:
SMILES:
CSc1ccc(C)cc1
InChI:
InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
Key Properties
Boiling Point
94 °C @ Press: 31 Torr
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.23 g/mol | CAS Common Chemistry |
| 138.23499999999999 g/mol | RDKit | |
| 138.05032132 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0302 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 94 °C @ Press: 31 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHILIAIEEYLJNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl p-tolyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.716920000000001 | RDKit |
| Molar Refractivity | 42.96000000000002 | RDKit |
