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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 Weight:
138.23499999999999 g/mol
Names and Synonyms:
Ethyl Phenyl Sulfide
Benzene, (ethylthio)-
Sulfide, ethyl phenyl
(Ethylthio)benzene
Phenyl ethyl sulfide
Ethyl phenyl sulfide
(Phenylthio)ethane
Thiophenetole
NSC 75124
(Ethylsulfanyl)benzene
Ethyl(phenyl)sulfane
Identifiers:
SMILES:
CCSc1ccccc1
InChI:
InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.23 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 205 °C None | Legacy Database |
| cas-canonical-smile | S(C=1C=CC=CC1)CC None | Legacy Database |
| cas-density | 1.01479 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AEHWKBXBXYNPCX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -35.21 °C None | Legacy Database |
| cas-name | Ethyl phenyl sulfide None | Legacy Database |
| LogP | 2.7986000000000013 | RDKit |
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.840000000000025 | RDKit |
