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Molecule
1-[3-Amino-5-[4-(1,1-Dimethylethyl)Phenyl]-2-Thienyl]Ethanone
CAS: 306935-12-6 · C16H19NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 306935-12-6
- Molecular Formula
- C16H19NOS
- Molecular Mass
- 273.40 g/mol
Identifiers
CAS Registry Number
306935-12-6
SMILES
CC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1N
InChI Key
HOQOBNCJEIGGEO-UHFFFAOYSA-N
InChI
InChI=1S/C16H19NOS/c1-10(18)15-13(17)9-14(19-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,17H2,1-4H3
Names and Synonyms
- 1-[3-Amino-5-[4-(1,1-Dimethylethyl)Phenyl]-2-Thienyl]Ethanone Synonym
- Ethanone, 1-[3-amino-5-[4-(1,1-dimethylethyl)phenyl]-2-thienyl]- Synonym
- 1-[3-Amino-5-[4-(1,1-dimethylethyl)phenyl]-2-thienyl]ethanone Synonym
- 1-[3-Amino-5-(4-tert-butylphenyl)thiophen-2-yl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.40 g/mol | CAS Common Chemistry |
| 273.401 g/mol | RDKit | |
| 275.287 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1SC(=CC1N)C=2C=CC(=CC2)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19NOS/c1-10(18)15-13(17)9-14(19-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,17H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOQOBNCJEIGGEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Amino-5-[4-(1,1-dimethylethyl)phenyl]-2-thienyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 4.497400000000003 | RDKit |
| 4.4974 | RDKit | |
| Molar Refractivity | 82.87190000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 273.118735228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 273.40 g/mol. Edit any field — others recompute live.
