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S-Allyl Thiopropionate
CAS: 41820-22-8 | C6H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41820-22-8
Molecular Formula:
C6H10OS
Molecular Weight:
130.21199999999996 g/mol
Names and Synonyms:
S-Allyl Thiopropionate
S-Allyl thiopropanoate
S-Allyl thiopropionate
Propanethioic acid, S-2-propenyl ester
Propanethioic acid, S-2-propen-1-yl ester
1-(Prop-2-en-1-ylsulfanyl)propan-1-one
Identifiers:
SMILES:
C=CCSC(=O)CC
InChI:
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.21199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8422 | RDKit |
| molecular_mass | 130.21 g/mol | Legacy Database |
| cas-canonical-smile | O=C(SCC=C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GKRISGLFPMFKSX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | S-Allyl thiopropionate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.95300000000001 | RDKit |
