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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 Weight:
138.23499999999999 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.23499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.716920000000001 | RDKit |
| molecular_mass | 138.23 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 94 °C @ Press: 31 Torr None | Legacy Database |
| cas-canonical-smile | S(C1=CC=C(C=C1)C)C None | Legacy Database |
| cas-density | 1.0302 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VHILIAIEEYLJNA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl p-tolyl sulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.96000000000002 | RDKit |
