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Molecule
4,5,6,7-Tetrahydrobenzo[B]Thiophene-2-Carboxylic Acid
CAS: 40133-07-1 · C9H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40133-07-1
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
40133-07-1
SMILES
O=C(O)c1cc2c(s1)CCCC2
InChI Key
ROLXOQXKNDKXTA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
Names and Synonyms
- 4,5,6,7-Tetrahydrobenzo[B]Thiophene-2-Carboxylic Acid Synonym
- Benzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid Synonym
- 4,5,6,7-Tetrahydrobenzothiophene-2-carboxylic acid Synonym
- 4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.24 g/mol | CAS Common Chemistry |
| 182.24399999999994 g/mol | RDKit | |
| 182.244 g/mol | RDKit | |
| 182.237 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC2=C(C1)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ROLXOQXKNDKXTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.325100000000001 | RDKit |
| 2.3251 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 47.92030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 182.04015056 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
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 = 182.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
