Back to Search
Molecule
6-Methoxy-2-(4-Methoxyphenyl)Benzo[B]Thiophene
CAS: 63675-74-1 · C16H14O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63675-74-1
- Molecular Formula
- C16H14O2S
- Molecular Mass
- 270.35 g/mol
Identifiers
CAS Registry Number
63675-74-1
SMILES
COc1ccc(-c2cc3ccc(OC)cc3s2)cc1
InChI Key
HRWAGCVMOGWQJF-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
Names and Synonyms
- 6-Methoxy-2-(4-Methoxyphenyl)Benzo[B]Thiophene Systematic Name
- Benzo[b]thiophene, 6-methoxy-2-(4-methoxyphenyl)- Synonym
- 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene Synonym
- 2-(4-Methoxyphenyl)-6-methoxybenzo[b]thiophene Synonym
- 2-(4-Methoxyphenyl)-6-methoxybenzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.35 g/mol | CAS Common Chemistry |
| 270.353 g/mol | RDKit | |
| 270.346 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC(=CC1)C=2SC3=CC(OC)=CC=C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRWAGCVMOGWQJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.585500000000002 | RDKit |
| 4.5855 | RDKit | |
| Molar Refractivity | 80.36500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 270.071450688 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 = 270.35 g/mol. Edit any field — others recompute live.
