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Molecule
Ethyl 3-[(2-Furanylmethyl)Thio]Propanoate
CAS: 94278-27-0 · C10H14O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94278-27-0
- Molecular Formula
- C10H14O3S
- Molecular Mass
- 214.29 g/mol
Identifiers
CAS Registry Number
94278-27-0
SMILES
CCOC(=O)CCSCc1ccco1
InChI Key
ZKCVVCLCYIXCOD-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
Names and Synonyms
- Ethyl 3-[(2-Furanylmethyl)Thio]Propanoate Synonym
- Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester Synonym
- Ethyl 3-[(2-furanylmethyl)thio]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.286 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCSCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKCVVCLCYIXCOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-[(2-furanylmethyl)thio]propanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 2.466 | RDKit |
| Molar Refractivity | 56.12000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 214.066365308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 214.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3S.
