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Molecule
Α-[2-(Dimethylamino)Ethyl]-3-Thiophenemethanol
CAS: 116817-84-6 · C9H15NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116817-84-6
- Molecular Formula
- C9H15NOS
- Molecular Mass
- 185.29 g/mol
Identifiers
CAS Registry Number
116817-84-6
SMILES
CN(C)CCC(O)c1ccsc1
InChI Key
HKVIPLMMUMBSKB-UHFFFAOYSA-N
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
Names and Synonyms
- Α-[2-(Dimethylamino)Ethyl]-3-Thiophenemethanol Common Name
- 3-Thiophenemethanol, α-[2-(dimethylamino)ethyl]- Synonym
- α-[2-(Dimethylamino)ethyl]-3-thiophenemethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.29 g/mol | CAS Common Chemistry |
| 185.292 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 1.7332 | RDKit |
| Molar Refractivity | 52.44980000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 185.0874351 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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|---|
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 = 185.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NOS.
