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Molecule
Ethyl Phenyl Sulfide
CAS: 622-38-8 · C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 622-38-8
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.23 g/mol
Identifiers
CAS Registry Number
622-38-8
SMILES
CCSc1ccccc1
InChI Key
AEHWKBXBXYNPCX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl Phenyl Sulfide Synonym
- Benzene, (ethylthio)- Synonym
- Sulfide, ethyl phenyl Synonym
- (Ethylthio)benzene Synonym
- Phenyl ethyl sulfide Synonym
- Ethyl phenyl sulfide Synonym
- (Phenylthio)ethane Synonym
- Thiophenetole Synonym
- NSC 75124 Synonym
- (Ethylsulfanyl)benzene Synonym
- Ethyl(phenyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -35.21 °C | CAS Common Chemistry |
| 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.01479 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEHWKBXBXYNPCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl phenyl 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 | 2.7986000000000013 | RDKit |
| 2.7986 | RDKit | |
| Molar Refractivity | 42.840000000000025 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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Quick conversion
MW = 138.23 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
