Back to Search
(Ethenylthio)Benzene
CAS: 1822-73-7 | C8H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1822-73-7
Molecular Formula:
C8H8S
Molecular Mass:
136.22 g/mol
Names and Synonyms:
(Ethenylthio)Benzene
Benzene, (ethenylthio)-
Sulfide, phenyl vinyl
(Ethenylthio)benzene
Phenyl vinyl sulfide
Vinyl phenyl sulfide
Phenylthioethylene
Vinylthiobenzene
Phenyl vinyl thioether
Phenylthioethene
NSC 39625
Phenyl(vinyl)sulfane
Identifiers:
SMILES:
C=CSc1ccccc1
InChI:
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
Key Properties
Boiling Point
200-201 °C
CAS Common Chemistry
Density
1.04 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 | 136.22 g/mol | CAS Common Chemistry |
| 136.21899999999997 g/mol | RDKit | |
| 136.034671256 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0386 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200-201 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMPDOIGGGXSAPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Ethenylthio)benzene | 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 | 2.922200000000001 | RDKit |
| Molar Refractivity | 42.49600000000002 | RDKit |
