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Molecule
2-Thiophenesulfonamide
CAS: 6339-87-3 · C4H5NO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6339-87-3
- Molecular Formula
- C4H5NO2S2
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
6339-87-3
SMILES
NS(=O)(=O)c1cccs1
InChI Key
KTFDYVNEGTXQCV-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)
Names and Synonyms
- 2-Thiophenesulfonamide Systematic Name
- 2-Thiophenesulfonamide Synonym
- 2-Thienylsulfonamide Synonym
- NSC 42521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.22299999999998 g/mol | RDKit | |
| 163.223 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 |
| 60.16 Ų | RDKit | |
| LogP | 0.3955000000000002 | RDKit |
| 0.3955 | RDKit | |
| Molar Refractivity | 35.692200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.9761704 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 = 163.22 g/mol. Edit any field — others recompute live.
