Back to Search
(2-Propen-1-Ylthio)Benzene
CAS: 5296-64-0 | C9H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5296-64-0
Molecular Formula:
C9H10S
Molecular Mass:
150.25 g/mol
Names and Synonyms:
(2-Propen-1-Ylthio)Benzene
Benzene, (2-propen-1-ylthio)-
Sulfide, allyl phenyl
Benzene, (2-propenylthio)-
(2-Propen-1-ylthio)benzene
Allyl phenyl sulfide
Allyl phenyl thioether
Phenyl allyl thioether
Phenyl allyl sulfide
(2-Propenylthio)benzene
Allyl(phenyl)sulfane
3-(Phenylthio)-1-propene
Phenyl 2-propenyl sulfide
Prop-2-enylthiobenzene
(Prop-2-en-1-ylsulfanyl)benzene
Allylthiobenzene
Identifiers:
SMILES:
C=CCSc1ccccc1
InChI:
InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
Key Properties
Boiling Point
48-49 °C @ Press: 0.43 Torr
CAS Common Chemistry
Melting Point
-48--46.5 °C
CAS Common Chemistry
Density
1.02 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 | 150.25 g/mol | CAS Common Chemistry |
| 150.24599999999998 g/mol | RDKit | |
| 150.05032132 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0220 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 48-49 °C @ Press: 0.43 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QGNRLAFFKKBSIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48--46.5 °C | CAS Common Chemistry |
| Name | (2-Propen-1-ylthio)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9647000000000014 | RDKit |
| Molar Refractivity | 47.36300000000003 | RDKit |
