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Molecule
Benzyl Methyl Sulfide
CAS: 766-92-7 · C8H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 766-92-7
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.23 g/mol
Identifiers
CAS Registry Number
766-92-7
SMILES
CSCc1ccccc1
InChI Key
OFQPKKGMNWASPN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Benzyl Methyl Sulfide Synonym
- Benzene, [(methylthio)methyl]- Synonym
- Sulfide, benzyl methyl Synonym
- [(Methylthio)methyl]benzene Synonym
- Methyl benzyl sulfide Synonym
- Benzyl methyl sulfide Synonym
- 1-Phenyl-2-thiapropane Synonym
- NSC 75125 Synonym
- Benzyl methyl thioether Synonym
- [(Methylsulfanyl)methyl]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 | |
| 138.228 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0274 g/cm3 @ 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 |
| 2.5496 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 43.66100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.05032132 g/mol | RDKit |
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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MW = 138.23 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
