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Molecule
Furfurylthiol Acetate
CAS: 13678-68-7 · C7H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13678-68-7
- Molecular Formula
- C7H8O2S
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
13678-68-7
SMILES
CC(=O)SCc1ccco1
InChI Key
LQOUTUIIYXYBQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
Names and Synonyms
- Furfurylthiol Acetate Common Name
- Ethanethioic acid, S-(2-furanylmethyl) ester Synonym
- Acetic acid, thio-, S-furfuryl ester Synonym
- 2-Furanmethanethiol, acetate Synonym
- Furfurylthiol acetate Synonym
- S-(2-Furanylmethyl)thioacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| Canonical SMILES | O=C(SCC=1OC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQOUTUIIYXYBQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furfurylthiol acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.0593 | RDKit |
| 1.99 | chempirical lib | |
| Molar Refractivity | 40.68400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 156.024500496 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
