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1-Propanone, 3-(Dimethylamino)-1-(2-Thienyl)-, Hydrochloride (1:1)
CAS: 5424-47-5 | C9H14ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5424-47-5
Molecular Formula:
C9H14ClNOS
Molecular Mass:
219.74 g/mol
Names and Synonyms:
1-Propanone, 3-(Dimethylamino)-1-(2-Thienyl)-, Hydrochloride (1:1)
1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1)
1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride
3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride
2-Thienyl 2-dimethylaminoethyl ketone hydrochloride
Identifiers:
SMILES:
CN(C)CCC(=O)c1cccs1.Cl
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
Key Properties
Melting Point
172 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.74 g/mol | CAS Common Chemistry |
| 219.73700000000002 g/mol | RDKit | |
| 219.048462748 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 |
| LogP | 2.304300000000001 | RDKit |
| Molar Refractivity | 59.068500000000036 | RDKit |
