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Molecule
3-(Acetylthio)-2-Methylfuran
CAS: 55764-25-5 · C7H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55764-25-5
- Molecular Formula
- C7H8O2S
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
55764-25-5
SMILES
CC(=O)Sc1ccoc1C
InChI Key
PQFIBPDAGFGLBY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
Names and Synonyms
- 3-(Acetylthio)-2-Methylfuran Synonym
- Ethanethioic acid, S-(2-methyl-3-furanyl) ester Synonym
- 3-(Acetylthio)-2-methylfuran Synonym
- 1-[(2-Methylfuran-3-yl)sulfanyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.20599999999996 g/mol | RDKit | |
| 156.206 g/mol | RDKit | |
| Canonical SMILES | O=C(SC=1C=COC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQFIBPDAGFGLBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Acetylthio)-2-methylfuran | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.2266200000000005 | RDKit |
| 2.2266 | RDKit | |
| Molar Refractivity | 39.98300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 156.024500496 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 = 156.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2S.
