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Methyl 3-[(2-Furanylmethyl)Thio]Propanoate
CAS: 94278-26-9 | C9H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94278-26-9
Molecular Formula:
C9H12O3S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
Methyl 3-[(2-Furanylmethyl)Thio]Propanoate
Propanoic acid, 3-[(2-furanylmethyl)thio]-, methyl ester
Methyl 3-[(2-furanylmethyl)thio]propanoate
Identifiers:
SMILES:
COC(=O)CCSCc1ccco1
InChI:
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3
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 | 200.26 g/mol | CAS Common Chemistry |
| 200.25900000000001 g/mol | RDKit | |
| 200.050715244 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCSCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXXNUXUTQGTBGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-[(2-furanylmethyl)thio]propanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 2.0759 | RDKit |
| Molar Refractivity | 51.50300000000003 | RDKit |
