Back to Search
2-Thiophenemethanamine
CAS: 27757-85-3 | C5H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27757-85-3
Molecular Formula:
C5H7NS
Molecular Mass:
113.19 g/mol
Names and Synonyms:
2-Thiophenemethanamine
2-Thiophenemethanamine
2-Thiophenemethylamine
2-Aminomethylthiophene
2-Thienylmethylamine
(Thiophen-2-ylmethyl)amine
N-(Thien-2-ylmethyl)amine
1-(Thien-2-yl)methanamine
Thiophen-2-ylmethanamine
1-(Thiophen-2-yl)methanamine
(Thien-2-yl)methanamine
2-Thenylamine
Identifiers:
SMILES:
NCc1cccs1
InChI:
InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
Key Properties
Boiling Point
77 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 113.19 g/mol | CAS Common Chemistry |
| 113.18499999999997 g/mol | RDKit | |
| 113.029920224 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1370 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 77 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKKJJPMGAWGYPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiophenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.2068 | RDKit |
| Molar Refractivity | 32.2104 | RDKit |
