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2-Thiophenesulfonamide
CAS: 6339-87-3 | C4H5NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6339-87-3
Molecular Formula:
C4H5NO2S2
Molecular Mass:
163.22 g/mol
Names and Synonyms:
2-Thiophenesulfonamide
2-Thiophenesulfonamide
2-Thienylsulfonamide
NSC 42521
Identifiers:
SMILES:
NS(=O)(=O)c1cccs1
InChI:
InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)
Key Properties
Melting Point
147 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.22299999999998 g/mol | RDKit | |
| 162.9761704 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=KTFDYVNEGTXQCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 2-Thiophenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 0.3955000000000002 | RDKit |
| Molar Refractivity | 35.692200000000014 | RDKit |
