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Molecule
4-Nitrobenzenethiol
CAS: 1849-36-1 · C6H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1849-36-1
- Molecular Formula
- C6H5NO2S
- Molecular Mass
- 155.18 g/mol
Identifiers
CAS Registry Number
1849-36-1
SMILES
O=[N+]([O-])c1ccc(S)cc1
InChI Key
AXBVSRMHOPMXBA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
Names and Synonyms
- 4-Nitrobenzenethiol Systematic Name
- Benzenethiol, 4-nitro- Synonym
- Benzenethiol, p-nitro- Synonym
- 4-Nitrobenzenethiol Synonym
- 4-Nitrothiophenol Synonym
- p-Nitrobenzenethiol Synonym
- p-Nitrothiophenol Synonym
- p-Nitrophenyl mercaptan Synonym
- 4-Nitrophenyl mercaptan Synonym
- NSC 128182 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.18 g/mol | CAS Common Chemistry |
| 155.178 g/mol | RDKit | |
| 155.171 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=AXBVSRMHOPMXBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-146 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.8834999999999997 | RDKit |
| 1.8835 | RDKit | |
| Molar Refractivity | 40.34840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.0040994 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 = 155.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2S.
