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S-(2-Furanylmethyl) Propanethioate
CAS: 59020-85-8 | C8H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59020-85-8
Molecular Formula:
C8H10O2S
Molecular Mass:
170.23 g/mol
Names and Synonyms:
S-(2-Furanylmethyl) Propanethioate
Propanethioic acid, S-(2-furanylmethyl) ester
S-(2-Furanylmethyl) propanethioate
Furfurylthiol propionate
1-[[(Furan-2-yl)methyl]sulfanyl]propan-1-one
Identifiers:
SMILES:
CCC(=O)SCc1ccco1
InChI:
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
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 | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.04015056 g/mol | RDKit | |
| Canonical SMILES | O=C(SCC=1OC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNVPDFNCAUOOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-(2-Furanylmethyl) propanethioate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.4494000000000007 | RDKit |
| Molar Refractivity | 45.30100000000002 | RDKit |
