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Molecule
(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
Identifiers
CAS Registry Number
5296-64-0
SMILES
C=CCSc1ccccc1
InChI Key
QGNRLAFFKKBSIM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
Names and Synonyms
- (2-Propen-1-Ylthio)Benzene Synonym
- Benzene, (2-propen-1-ylthio)- Synonym
- Sulfide, allyl phenyl Synonym
- Benzene, (2-propenylthio)- Synonym
- (2-Propen-1-ylthio)benzene Synonym
- Allyl phenyl sulfide Synonym
- Allyl phenyl thioether Synonym
- Phenyl allyl thioether Synonym
- Phenyl allyl sulfide Synonym
- (2-Propenylthio)benzene Synonym
- Allyl(phenyl)sulfane Synonym
- 3-(Phenylthio)-1-propene Synonym
- Phenyl 2-propenyl sulfide Synonym
- Prop-2-enylthiobenzene Synonym
- (Prop-2-en-1-ylsulfanyl)benzene Synonym
- Allylthiobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.25 g/mol | CAS Common Chemistry |
| 150.24599999999998 g/mol | RDKit | |
| 150.246 g/mol | RDKit | |
| 152.132 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0220 g/cm3 @ 25 °C | 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 |
| 2.9647 | RDKit | |
| Molar Refractivity | 47.36300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 150.05032132 g/mol | RDKit |
| Boiling Point | 48-49 °C @ 0.43 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.25 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
