Back to Search
Α-[2-(Dimethylamino)Ethyl]-3-Thiophenemethanol
CAS: 116817-84-6 | C9H15NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116817-84-6
Molecular Formula:
C9H15NOS
Molecular Mass:
185.29 g/mol
Names and Synonyms:
Α-[2-(Dimethylamino)Ethyl]-3-Thiophenemethanol
3-Thiophenemethanol, α-[2-(dimethylamino)ethyl]-
α-[2-(Dimethylamino)ethyl]-3-thiophenemethanol
Identifiers:
SMILES:
CN(C)CCC(O)c1ccsc1
InChI:
InChI=1S/C9H15NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h4,6-7,9,11H,3,5H2,1-2H3
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 | 185.29 g/mol | CAS Common Chemistry |
| 185.292 g/mol | RDKit | |
| 185.0874351 g/mol | RDKit | |
| Canonical SMILES | OC(C1=CSC=C1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h4,6-7,9,11H,3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKVIPLMMUMBSKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-[2-(Dimethylamino)ethyl]-3-thiophenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.7332 | RDKit |
| Molar Refractivity | 52.44980000000004 | RDKit |
