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Molecule
S-(2-Furanylmethyl) Propanethioate
CAS: 59020-85-8 · C8H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59020-85-8
- Molecular Formula
- C8H10O2S
- Molecular Mass
- 170.23 g/mol
Identifiers
CAS Registry Number
59020-85-8
SMILES
CCC(=O)SCc1ccco1
InChI Key
JNVPDFNCAUOOIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
Names and Synonyms
- S-(2-Furanylmethyl) Propanethioate Synonym
- Propanethioic acid, S-(2-furanylmethyl) ester Synonym
- S-(2-Furanylmethyl) propanethioate Synonym
- Furfurylthiol propionate Synonym
- 1-[[(Furan-2-yl)methyl]sulfanyl]propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.23 g/mol | CAS Common Chemistry |
| 170.233 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 |
| 2.4494 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 45.30100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 170.04015056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2S.
