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 Weight:
150.24599999999998 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.24599999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.05032132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.9647000000000014 | RDKit |
| molecular_mass | 150.25 g/mol | Legacy Database | |
| density | 1.02 g/cm³ | Legacy Database | |
| cas-boiling-point | 48-49 °C @ Press: 0.43 Torr | Legacy Database | |
| cas-canonical-smile | S(C=1C=CC=CC1)CC=C | Legacy Database | |
| cas-density | 1.0220 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=QGNRLAFFKKBSIM-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -48--46.5 °C | Legacy Database | |
| cas-name | (2-Propen-1-ylthio)benzene | Legacy Database | |
| Molar | Molar Refractivity | 47.36300000000003 | RDKit |
