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Molecule
2-Thiophenemethanamine
CAS: 27757-85-3 · C5H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27757-85-3
- Molecular Formula
- C5H7NS
- Molecular Mass
- 113.19 g/mol
Identifiers
CAS Registry Number
27757-85-3
SMILES
NCc1cccs1
InChI Key
FKKJJPMGAWGYPN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
Names and Synonyms
- 2-Thiophenemethanamine Systematic Name
- 2-Thiophenemethanamine Synonym
- 2-Thiophenemethylamine Synonym
- 2-Aminomethylthiophene Synonym
- 2-Thienylmethylamine Synonym
- (Thiophen-2-ylmethyl)amine Synonym
- N-(Thien-2-ylmethyl)amine Synonym
- 1-(Thien-2-yl)methanamine Synonym
- Thiophen-2-ylmethanamine Synonym
- 1-(Thiophen-2-yl)methanamine Synonym
- (Thien-2-yl)methanamine Synonym
- 2-Thenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.19 g/mol | CAS Common Chemistry |
| 113.18499999999997 g/mol | RDKit | |
| 113.185 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1370 g/cm3 @ 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 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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NS.
