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(Αs)-Α-[2-(Methylamino)Ethyl]-2-Thiophenemethanol
CAS: 116539-55-0 | C8H13NOS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
116539-55-0
Molecular Formula:
C8H13NOS
Molecular Mass:
171.27 g/mol
Names and Synonyms:
(Αs)-Α-[2-(Methylamino)Ethyl]-2-Thiophenemethanol
2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (αS)-
2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (S)-
(αS)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol
(S)-3-Methylamino-1-(2-thienyl)-1-propanol
(S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol
N-Methyl-(S)-(-)-3-Hydroxy-3-(2-thiophen)propylamine
(1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-ol
(S)-(-)-3-Methylamino-1-(2-thienyl)propan-1-ol
(1S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol
(1S)-3-(Methylamino)-1-thiophen-2-ylpropan-1-ol
(S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol
Identifiers:
SMILES:
CNCC[C@H](O)c1cccs1
InChI:
InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
Key Properties
Melting Point
70.5-73.0 °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 | 171.27 g/mol | CAS Common Chemistry |
| 171.265 g/mol | RDKit | |
| 171.071785036 g/mol | RDKit | |
| Canonical SMILES | OC(C=1SC=CC1)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YEJVVFOJMOHFRL-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 70.5-73.0 °C | CAS Common Chemistry |
| Name | (αS)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.391 | RDKit |
| Molar Refractivity | 47.822500000000026 | RDKit |
