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Molecule
2-Thiopheneethanamine
CAS: 30433-91-1 · C6H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30433-91-1
- Molecular Formula
- C6H9NS
- Molecular Mass
- 127.21 g/mol
Identifiers
CAS Registry Number
30433-91-1
SMILES
NCCc1cccs1
InChI Key
HVLUYXIJZLDNIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2
Names and Synonyms
- 2-Thiopheneethanamine Synonym
- 2-Thiopheneethanamine Synonym
- 2-Thiopheneethylamine Synonym
- 2-(2-Thienyl)ethylamine Synonym
- 2-(2-Aminoethyl)thiophene Synonym
- 2-(2-Thienyl)ethanamine Synonym
- β-(2-Thienyl)ethylamine Synonym
- 2-(Thiophen-2-yl)ethylamine Synonym
- 2-(2-Thiophene)ethylamine Synonym
- [2-(Thiophene-2-yl)ethyl]amine Synonym
- 2-(2-Thienyl)-1-ethanamine Synonym
- 2-(Thiophen-2-yl)ethanamine Synonym
- 2-Thienylethylamine Synonym
- 2-Thienoethylamine Synonym
- 2-(Thiophen-2-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.21 g/mol | CAS Common Chemistry |
| 127.21199999999996 g/mol | RDKit | |
| 127.212 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.087 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | S1C=CC=C1CCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVLUYXIJZLDNIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 2-Thiopheneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.2492999999999999 | RDKit |
| 1.2493 | RDKit | |
| 1.24 | chempirical lib | |
| Molar Refractivity | 37.07740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 127.045570288 g/mol | RDKit |
| Boiling Point | 200-201 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 127.21 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NS.
