Back to Search
Methyl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate
CAS: 26447-85-8 | C11H10O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26447-85-8
Molecular Formula:
C11H10O3S2
Molecular Mass:
254.33 g/mol
Names and Synonyms:
Methyl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate
2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, methyl ester
Glycolic acid, di-2-thienyl-, methyl ester
Methyl α-hydroxy-α-2-thienyl-2-thiopheneacetate
Methyl di-2-thienylglycolate
Di-2-thienylglycolic acid methyl ester
Dithienylglycolic acid methyl ester
Hydroxydithien-2-ylacetic acid methyl ester
Methyl hydroxy(di-2-thienyl)acetate
Methyl 2,2-di(2-thienyl)glycolate
Identifiers:
SMILES:
COC(=O)C(O)(c1cccs1)c1cccs1
InChI:
InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,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 | 254.33 g/mol | CAS Common Chemistry |
| 254.33200000000002 g/mol | RDKit | |
| 254.00713618 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(O)(C=1SC=CC1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYHWYWHVEQQDMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl α-hydroxy-α-2-thienyl-2-thiopheneacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.2185000000000006 | RDKit |
| Molar Refractivity | 63.652800000000035 | RDKit |
