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Furfurylthiol Acetate
CAS: 13678-68-7 | C7H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13678-68-7
Molecular Formula:
C7H8O2S
Molecular Mass:
156.21 g/mol
Names and Synonyms:
Furfurylthiol Acetate
Ethanethioic acid, S-(2-furanylmethyl) ester
Acetic acid, thio-, S-furfuryl ester
2-Furanmethanethiol, acetate
Furfurylthiol acetate
S-(2-Furanylmethyl)thioacetate
Identifiers:
SMILES:
CC(=O)SCc1ccco1
InChI:
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
Key Properties
Boiling Point
90-92 °C @ Press: 12 Torr
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 | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| 156.024500496 g/mol | RDKit | |
| Boiling Point | 90-92 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 40.68400000000002 | RDKit |
