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Molecule
Methyl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate
CAS: 26447-85-8 · C11H10O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26447-85-8
- Molecular Formula
- C11H10O3S2
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
26447-85-8
SMILES
COC(=O)C(O)(c1cccs1)c1cccs1
InChI Key
SYHWYWHVEQQDMO-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate Synonym
- 2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, methyl ester Synonym
- Glycolic acid, di-2-thienyl-, methyl ester Synonym
- Methyl α-hydroxy-α-2-thienyl-2-thiopheneacetate Synonym
- Methyl di-2-thienylglycolate Synonym
- Di-2-thienylglycolic acid methyl ester Synonym
- Dithienylglycolic acid methyl ester Synonym
- Hydroxydithien-2-ylacetic acid methyl ester Synonym
- Methyl hydroxy(di-2-thienyl)acetate Synonym
- Methyl 2,2-di(2-thienyl)glycolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.33200000000002 g/mol | RDKit | |
| 254.332 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 |
| 2.2185 | RDKit | |
| Molar Refractivity | 63.652800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 254.00713618 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 254.33 g/mol. Edit any field — others recompute live.
