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Molecule
3-Thiopheneacetic Acid, Methyl Ester
CAS: 58414-52-1 · C7H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58414-52-1
- Molecular Formula
- C7H8O2S
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
58414-52-1
SMILES
COC(=O)Cc1ccsc1
InChI Key
RZGRWVULDSXQSM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3
Names and Synonyms
- 3-Thiopheneacetic Acid, Methyl Ester Systematic Name
- 3-Thiopheneacetic acid, methyl ester Synonym
- Methyl 3-thiopheneacetate Synonym
- Methyl 3-thienylacetate Synonym
- 2-(Thien-3-yl)acetic acid methyl ester Synonym
- Methyl 2-(thiophen-3-yl)acetate Synonym
- 3-Thiophene acetic acid methyl ester Synonym
- Methyl 2-(3-thienyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZGRWVULDSXQSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiopheneacetic acid, methyl ester | 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 | 26.3 Ų | RDKit |
| LogP | 1.4636 | RDKit |
| Molar Refractivity | 40.039000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 156.024500496 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 1.2 Torr | CAS Common Chemistry |
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 = 156.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2S.
