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Molecule
N-2-Thienylacetamide
CAS: 13053-81-1 · C6H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13053-81-1
- Molecular Formula
- C6H7NOS
- Molecular Mass
- 141.20 g/mol
Identifiers
CAS Registry Number
13053-81-1
SMILES
CC(O)=Nc1cccs1
InChI Key
FSATURPVOMZWBY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NOS/c1-5(8)7-6-3-2-4-9-6/h2-4H,1H3,(H,7,8)
Names and Synonyms
- N-2-Thienylacetamide Common Name
- Acetamide, N-2-thienyl- Synonym
- Thiophene, 2-acetamido- Synonym
- N-2-Thienylacetamide Synonym
- 2-(Acetylamino)thiophene Synonym
- 2-Acetamidothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.20 g/mol | CAS Common Chemistry |
| 141.19499999999996 g/mol | RDKit | |
| 141.195 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1SC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NOS/c1-5(8)7-6-3-2-4-9-6/h2-4H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FSATURPVOMZWBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-157 °C | CAS Common Chemistry |
| Name | N-2-Thienylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.3560000000000008 | RDKit |
| 2.356 | RDKit | |
| Molar Refractivity | 39.71680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 141.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 141.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NOS.
