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Molecule
(Ethenylthio)Benzene
CAS: 1822-73-7 · C8H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1822-73-7
- Molecular Formula
- C8H8S
- Molecular Mass
- 136.22 g/mol
Identifiers
CAS Registry Number
1822-73-7
SMILES
C=CSc1ccccc1
InChI Key
GMPDOIGGGXSAPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
Names and Synonyms
- (Ethenylthio)Benzene Synonym
- Benzene, (ethenylthio)- Synonym
- Sulfide, phenyl vinyl Synonym
- (Ethenylthio)benzene Synonym
- Phenyl vinyl sulfide Synonym
- Vinyl phenyl sulfide Synonym
- Phenylthioethylene Synonym
- Vinylthiobenzene Synonym
- Phenyl vinyl thioether Synonym
- Phenylthioethene Synonym
- NSC 39625 Synonym
- Phenyl(vinyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.22 g/mol | CAS Common Chemistry |
| 136.21899999999997 g/mol | RDKit | |
| 136.219 g/mol | RDKit | |
| 138.105 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0386 g/cm3 @ 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 |
| 2.9222 | RDKit | |
| Molar Refractivity | 42.49600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 136.22 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
