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Benzyl Methyl Sulfide
CAS: 766-92-7 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-92-7
Molecular Formula:
C8H10S
Molecular Mass:
138.23 g/mol
Names and Synonyms:
Benzyl Methyl Sulfide
Benzene, [(methylthio)methyl]-
Sulfide, benzyl methyl
[(Methylthio)methyl]benzene
Methyl benzyl sulfide
Benzyl methyl sulfide
1-Phenyl-2-thiapropane
NSC 75125
Benzyl methyl thioether
[(Methylsulfanyl)methyl]benzene
Identifiers:
SMILES:
CSCc1ccccc1
InChI:
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
-30 °C
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 |
| 1.0274 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFQPKKGMNWASPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Benzyl methyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5496000000000008 | RDKit |
| Molar Refractivity | 43.66100000000003 | RDKit |
