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Molecule
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
Identifiers
CAS Registry Number
623-13-2
SMILES
CSc1ccc(C)cc1
InChI Key
VHILIAIEEYLJNA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
Names and Synonyms
- Methyl P-Tolyl Sulfide Synonym
- Benzene, 1-methyl-4-(methylthio)- Synonym
- Sulfide, methyl p-tolyl Synonym
- 1-Methyl-4-(methylthio)benzene Synonym
- 4-(Methylthio)toluene Synonym
- p-(Methylthio)toluene Synonym
- p-Methylphenyl methyl sulfide Synonym
- Methyl 4-methylphenyl sulfide Synonym
- p-Tolyl methyl sulfide Synonym
- p-Methylthioanisole Synonym
- 4-Methylthioanisole Synonym
- Methyl p-tolyl sulfide Synonym
- Methyl p-methylphenyl sulfide Synonym
- NSC 6256 Synonym
- Methyl 4-tolyl sulfane Synonym
- (4-Methylphenyl) methyl sulfide Synonym
- Methyl p-tolylthioether Synonym
- 4-(Methylsulfanyl)toluene Synonym
- 1-Methyl-4-(methylsulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.23 g/mol | CAS Common Chemistry |
| 138.23499999999999 g/mol | RDKit | |
| 138.235 g/mol | RDKit | |
| 140.121 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0302 g/cm3 @ 16 °C | 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 |
| 2.7169 | RDKit | |
| Molar Refractivity | 42.96000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.05032132 g/mol | RDKit |
| Boiling Point | 94 °C @ 31 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
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.
External Resources
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Quick conversion
MW = 138.23 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
