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N-Sulfinylbenzenamine
CAS: 1122-83-4 | C6H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-83-4
Molecular Formula:
C6H5NOS
Molecular Weight:
139.17899999999997 g/mol
Names and Synonyms:
N-Sulfinylbenzenamine
Benzenamine, N-sulfinyl-
Aniline, N-sulfinyl-
N-Sulfinylbenzenamine
Thionyl imide, phenyl-
NSC 40228
Sulfurous imide, phenyl-
Thionylaniline
N-Sulfinylaniline
Phenylsulfinylamine
Phenylthionylamine
Sulfinylphenylamine
N-Thionylaniline
(Sulfinylamino)benzene
Identifiers:
SMILES:
O=S=Nc1ccccc1
InChI:
InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 139.17899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 139.00918478 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.43 Ų | RDKit |
| Physical Properties | LogP | 1.7147000000000001 | RDKit |
| molecular_mass | 139.18 g/mol | Legacy Database | |
| cas-boiling-point | 200 °C | Legacy Database | |
| cas-canonical-smile | O=S=NC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H | Legacy Database | |
| cas-inchi-key | InChIKey=FIOJWGRGPONADF-UHFFFAOYSA-N | Legacy Database | |
| cas-name | N-Sulfinylbenzenamine | Legacy Database | |
| Molar | Molar Refractivity | 36.67240000000002 | RDKit |
