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Molecule
2C-T-7
CAS: 207740-26-9 · C13H21NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 207740-26-9
- Molecular Formula
- C13H21NO2S
- Molecular Mass
- 255.38 g/mol
Identifiers
CAS Registry Number
207740-26-9
SMILES
CCCSc1cc(OC)c(CCN)cc1OC
InChI Key
OLEVEPDJOFPJTF-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3
Names and Synonyms
- 2C-T-7 Synonym
- Benzeneethanamine, 2,5-dimethoxy-4-(propylthio)- Synonym
- 2,5-Dimethoxy-4-(propylthio)benzeneethanamine Synonym
- 2,5-Dimethoxy-4-(propylthio)phenethylamine Synonym
- 2C-T7 Synonym
- 2,5-Dimethoxy-4-(n)-propylthiophenethylamine Synonym
- 2,5-Dimethoxy-4-propylthio-β-phenethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.38 g/mol | CAS Common Chemistry |
| 255.38299999999992 g/mol | RDKit | |
| 255.383 g/mol | RDKit | |
| 257.269 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2C-T-7 | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC(=C(OC)C=C1SCCC)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLEVEPDJOFPJTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxy-4-(n)-propylthiophenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 2.7071000000000005 | RDKit |
| 2.7071 | RDKit | |
| Molar Refractivity | 73.31940000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| Exact Mass | 255.129299912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 255.38 g/mol. Edit any field — others recompute live.
