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Molecule
S-Allyl Thiopropionate
CAS: 41820-22-8 · C6H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41820-22-8
- Molecular Formula
- C6H10OS
- Molecular Mass
- 130.21 g/mol
Identifiers
CAS Registry Number
41820-22-8
SMILES
C=CCSC(=O)CC
InChI Key
GKRISGLFPMFKSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
Names and Synonyms
- S-Allyl Thiopropionate Common Name
- 1-(Prop-2-en-1-ylsulfanyl)propan-1-one Synonym
- Propanethioic acid, S-2-propen-1-yl ester Synonym
- Propanethioic acid, S-2-propenyl ester Synonym
- S-Allyl thiopropionate Synonym
- S-Allyl thiopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.21 g/mol | CAS Common Chemistry |
| 130.21199999999996 g/mol | RDKit | |
| 130.212 g/mol | RDKit | |
| 130.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SCC=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKRISGLFPMFKSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Allyl thiopropionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8422 | RDKit |
| Molar Refractivity | 37.95300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 130.04523594 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 130.21 g/mol. Edit any field — others recompute live.
