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Molecule
N-Sulfinylbenzenamine
CAS: 1122-83-4 · C6H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-83-4
- Molecular Formula
- C6H5NOS
- Molecular Mass
- 139.18 g/mol
Identifiers
CAS Registry Number
1122-83-4
SMILES
O=S=Nc1ccccc1
InChI Key
FIOJWGRGPONADF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- N-Sulfinylbenzenamine Synonym
- Benzenamine, N-sulfinyl- Synonym
- Aniline, N-sulfinyl- Synonym
- N-Sulfinylbenzenamine Synonym
- Thionyl imide, phenyl- Synonym
- NSC 40228 Synonym
- Sulfurous imide, phenyl- Synonym
- Thionylaniline Synonym
- N-Sulfinylaniline Synonym
- Phenylsulfinylamine Synonym
- Phenylthionylamine Synonym
- Sulfinylphenylamine Synonym
- N-Thionylaniline Synonym
- (Sulfinylamino)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.18 g/mol | CAS Common Chemistry |
| 139.17899999999997 g/mol | RDKit | |
| 139.179 g/mol | RDKit | |
| 139.172 g/mol | chempirical lib | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=S=NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=FIOJWGRGPONADF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Sulfinylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.7147000000000001 | RDKit |
| 1.7147 | RDKit | |
| Molar Refractivity | 36.67240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.00918478 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 = 139.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NOS.
