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Molecule
3-Thiophenemethanamine
CAS: 27757-86-4 · C5H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27757-86-4
- Molecular Formula
- C5H7NS
- Molecular Mass
- 113.19 g/mol
Identifiers
CAS Registry Number
27757-86-4
SMILES
NCc1ccsc1
InChI Key
DUDAKCCDHRNMDJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2
Names and Synonyms
- 3-Thiophenemethanamine Systematic Name
- 3-Thiophenemethanamine Synonym
- 3-Thenylamine Synonym
- [(Thien-3-yl)methyl]amine Synonym
- [(Thiophen-3-yl)methyl]amine Synonym
- 3-(Aminomethyl)thiophene Synonym
- Thiophen-3-ylmethanamine Synonym
- Thien-3-ylmethanamine Synonym
- 1-Thien-3-ylmethanamine Synonym
- 3-Thiophenemethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.19 g/mol | CAS Common Chemistry |
| 113.18499999999999 g/mol | RDKit | |
| 113.185 g/mol | RDKit | |
| Canonical SMILES | S1C=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DUDAKCCDHRNMDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 113.029920224 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 113.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NS.
