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Molecule
(Αs)-Α-[2-(Methylamino)Ethyl]-2-Thiophenemethanol
CAS: 116539-55-0 · C8H13NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116539-55-0
- Molecular Formula
- C8H13NOS
- Molecular Mass
- 171.27 g/mol
Identifiers
CAS Registry Number
116539-55-0
SMILES
CNCC[C@H](O)c1cccs1
InChI Key
YEJVVFOJMOHFRL-ZETCQYMHSA-N
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
Names and Synonyms
- (Αs)-Α-[2-(Methylamino)Ethyl]-2-Thiophenemethanol Common Name
- 2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (αS)- Synonym
- 2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (S)- Synonym
- (αS)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol Synonym
- (S)-3-Methylamino-1-(2-thienyl)-1-propanol Synonym
- (S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol Synonym
- N-Methyl-(S)-(-)-3-Hydroxy-3-(2-thiophen)propylamine Synonym
- (1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-ol Synonym
- (S)-(-)-3-Methylamino-1-(2-thienyl)propan-1-ol Synonym
- (1S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol Synonym
- (1S)-3-(Methylamino)-1-thiophen-2-ylpropan-1-ol Synonym
- (S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.27 g/mol | CAS Common Chemistry |
| 171.265 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 171.071785036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 171.27 g/mol. Edit any field — others recompute live.
