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Molecule
1-Propanone, 3-(Dimethylamino)-1-(2-Thienyl)-, Hydrochloride (1:1)
CAS: 5424-47-5 · C9H14ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5424-47-5
- Molecular Formula
- C9H14ClNOS
- Molecular Mass
- 219.74 g/mol
Identifiers
CAS Registry Number
5424-47-5
SMILES
CN(C)CCC(=O)c1cccs1.Cl
InChI Key
HPVHJPMLORARSR-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NOS.ClH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H
Names and Synonyms
- 1-Propanone, 3-(Dimethylamino)-1-(2-Thienyl)-, Hydrochloride (1:1) Systematic Name
- 1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1) Synonym
- 1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride Synonym
- 3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride Synonym
- 2-Thienyl 2-dimethylaminoethyl ketone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.74 g/mol | CAS Common Chemistry |
| 219.73700000000002 g/mol | RDKit | |
| 219.737 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C=1SC=CC1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NOS.ClH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HPVHJPMLORARSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | 1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.304300000000001 | RDKit |
| 2.3043 | RDKit | |
| Molar Refractivity | 59.068500000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 219.048462748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 219.74 g/mol. Edit any field — others recompute live.
