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Molecule
3-Thiophenemalonic Acid
CAS: 21080-92-2 · C7H6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21080-92-2
- Molecular Formula
- C7H6O4S
- Molecular Mass
- 186.19 g/mol
Identifiers
CAS Registry Number
21080-92-2
SMILES
O=C(O)C(C(=O)O)c1ccsc1
InChI Key
GCOOGCQWQFRJEK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
Names and Synonyms
- 3-Thiophenemalonic Acid Synonym
- Propanedioic acid, 2-(3-thienyl)- Synonym
- 3-Thiophenemalonic acid Synonym
- Propanedioic acid, 3-thienyl- Synonym
- 2-(3-Thienyl)propanedioic acid Synonym
- 3-Thienylmalonic acid Synonym
- 2-(3-Thienyl)malonic acid Synonym
- 2-(Thiophen-3-yl)malonic acid Synonym
- 2-Thiophen-3-ylpropanedioic acid Synonym
- 2-(Thiophen-3-yl)propanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.18800000000002 g/mol | RDKit | |
| 186.188 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GCOOGCQWQFRJEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C (decomp) @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Thiophenemalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.0009000000000001 | RDKit |
| 1.0009 | RDKit | |
| Molar Refractivity | 42.33160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 185.998679672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| 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 = 186.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O4S.
