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3-(Propylthio)-1-Propene
CAS: 27817-67-0 | C6H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27817-67-0
Molecular Formula:
C6H12S
Molecular Mass:
116.23 g/mol
Names and Synonyms:
3-(Propylthio)-1-Propene
1-Propene, 3-(propylthio)-
Sulfide, allyl propyl
3-(Propylthio)-1-propene
Allyl propyl sulfide
Propyl allyl sulfide
2-Propenyl propyl sulfide
Allyl n-propyl sulfide
NSC 164926
1-Prop-2-enylsulfanylpropane
Identifiers:
SMILES:
C=CCSCCC
InChI:
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
Key Properties
Boiling Point
66-69 °C @ Press: 16 Torr
CAS Common Chemistry
Density
0.86 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 | 116.23 g/mol | CAS Common Chemistry |
| 116.22899999999998 g/mol | RDKit | |
| 116.065971384 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8642 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 66-69 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | S(CC=C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMLIYQJQKZYHDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Propylthio)-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3156 | RDKit |
| Molar Refractivity | 37.813 | RDKit |
