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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 Weight:
113.18499999999997 g/mol
Names and Synonyms:
2-Thiophenemethanamine
2-Thenylamine
(Thien-2-yl)methanamine
1-(Thiophen-2-yl)methanamine
Thiophen-2-ylmethanamine
1-(Thien-2-yl)methanamine
N-(Thien-2-ylmethyl)amine
(Thiophen-2-ylmethyl)amine
2-Thienylmethylamine
2-Aminomethylthiophene
2-Thiophenemethylamine
2-Thiophenemethanamine
Identifiers:
SMILES:
NCc1cccs1
InChI:
InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.19 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 77 °C None | Legacy Database |
| cas-canonical-smile | S1C=CC=C1CN None | Legacy Database |
| cas-density | 1.1370 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FKKJJPMGAWGYPN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Thiophenemethanamine None | Legacy Database |
| LogP | 1.2068 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.18499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.2104 | RDKit |
