Back to Search
Molecule
3-Methylbenzo[B]Thiophene-2-Acetic Acid
CAS: 1505-52-8 · C11H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1505-52-8
- Molecular Formula
- C11H10O2S
- Molecular Mass
- 206.27 g/mol
Identifiers
CAS Registry Number
1505-52-8
SMILES
Cc1c(CC(=O)O)sc2ccccc12
InChI Key
MFVMWBIORCNCNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13)
Names and Synonyms
- 3-Methylbenzo[B]Thiophene-2-Acetic Acid Systematic Name
- Benzo[b]thiophene-2-acetic acid, 3-methyl- Synonym
- 3-Methylbenzo[b]thiophene-2-acetic acid Synonym
- 2-(3-Methylbenzo[b]thiophen-2-yl)acetic acid Synonym
- 2-(3-Methyl-1-benzothiophen-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.27 g/mol | CAS Common Chemistry |
| 206.266 g/mol | RDKit | |
| 208.152 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1SC=2C=CC=CC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MFVMWBIORCNCNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.4-152 °C | CAS Common Chemistry |
| Name | 3-Methylbenzo[b]thiophene-2-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8368200000000012 | RDKit |
| 2.8368 | RDKit | |
| Molar Refractivity | 57.901800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 206.04015056 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
Convert
Quick conversion
MW = 206.27 g/mol. Edit any field — others recompute live.
