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3-Thiophenemethanamine
CAS: 27757-86-4 | C5H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27757-86-4
Molecular Formula:
C5H7NS
Molecular Weight:
113.18499999999999 g/mol
Names and Synonyms:
3-Thiophenemethanamine
3-Thiophenemethylamine
1-Thien-3-ylmethanamine
Thien-3-ylmethanamine
Thiophen-3-ylmethanamine
3-(Aminomethyl)thiophene
[(Thiophen-3-yl)methyl]amine
[(Thien-3-yl)methyl]amine
3-Thenylamine
3-Thiophenemethanamine
Identifiers:
SMILES:
NCc1ccsc1
InChI:
InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 113.18499999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 113.029920224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Physical Properties | LogP | 1.2068 | RDKit |
| molecular_mass | 113.19 g/mol | Legacy Database | |
| cas-canonical-smile | S1C=CC(=C1)CN | Legacy Database | |
| cas-inchi | InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DUDAKCCDHRNMDJ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Thiophenemethanamine | Legacy Database | |
| Molar | Molar Refractivity | 32.2104 | RDKit |
