Back to Search
Molecule
2-(4-Hydroxyphenyl)-1-Benzothiophene-6-Ol
CAS: 63676-22-2 · C14H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63676-22-2
- Molecular Formula
- C14H10O2S
- Molecular Mass
- 242.30 g/mol
Identifiers
CAS Registry Number
63676-22-2
SMILES
Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChI Key
MDGWZLQPNOETLH-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
Names and Synonyms
- 2-(4-Hydroxyphenyl)-1-Benzothiophene-6-Ol Systematic Name
- Benzo[b]thiophene-6-ol, 2-(4-hydroxyphenyl)- Synonym
- 2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol Synonym
- 2-(4-Hydroxyphenyl)-1-benzothiophene-6-ol Synonym
- 2-(4-Hydroxyphenyl)benzo[b]thien-6-ol Synonym
- 2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol Synonym
- 2-(4-Hydroxyphenyl)-1-benzothiophen-6-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.30 g/mol | CAS Common Chemistry |
| 242.299 g/mol | RDKit | |
| 242.292 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C=CC(=CC1)C=2SC3=CC(O)=CC=C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=MDGWZLQPNOETLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Hydroxyphenyl)-1-benzothiophene-6-ol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.9795000000000007 | RDKit |
| 3.9795 | RDKit | |
| Molar Refractivity | 70.59060000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.04015056 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 = 242.30 g/mol. Edit any field — others recompute live.
