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Molecule
Thiophene-3-Acetic Acid
CAS: 6964-21-2 · C6H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6964-21-2
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
6964-21-2
SMILES
O=C(O)Cc1ccsc1
InChI Key
RCNOGGGBSSVMAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
Names and Synonyms
- Thiophene-3-Acetic Acid Common Name
- 3-Thiopheneacetic acid Synonym
- 3-Thienylacetic acid Synonym
- 3-Thiopheneethanoic acid Synonym
- 2-(Thiophen-3-yl)acetic acid Synonym
- Thiophen-3-ylacetic acid Synonym
- NSC 66315 Synonym
- 2-(3-Thienyl)acetic acid Synonym
- 3-Thiophenacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.179 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophene-3-acetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RCNOGGGBSSVMAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 3-Thiopheneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3752000000000002 | RDKit |
| 1.3752 | RDKit | |
| Molar Refractivity | 35.65880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 142.008850432 g/mol | RDKit |
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
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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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
