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4,4'-Thiodianiline
CAS: 139-65-1 | C12H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-65-1
Molecular Formula:
C12H12N2S
Molecular Mass:
216.31 g/mol
Names and Synonyms:
4,4'-Thiodianiline
Benzenamine, 4,4′-thiobis-
Aniline, 4,4′-thiodi-
4,4′-Thiobis[benzenamine]
Bis(4-aminophenyl) sulfide
p,p′-Diaminodiphenyl sulfide
4,4′-Diaminodiphenyl sulfide
Di(p-aminophenyl) sulfide
p,p-Thiodianiline
Thioaniline
Thiodi-p-phenylenediamine
4,4′-Thiodianiline
4,4′-Diaminophenyl sulfide
4,4′-Thiobis[aniline]
4-(Aminophenylthio)phenylamine
NSC 6191
BAPS
4,4′-Diaminodiphenyl thioether
p-Aminodiphenyl sulfide
[4-[(4-Aminophenyl)thio]phenyl]amine
Identifiers:
SMILES:
Nc1ccc(Sc2ccc(N)cc2)cc1
InChI:
InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
Key Properties
Boiling Point
361 °C
CAS Common Chemistry
Melting Point
108-109 °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 | 216.31 g/mol | CAS Common Chemistry |
| 216.30900000000003 g/mol | RDKit | |
| 216.072119384 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Thiodianiline | CAS Common Chemistry |
| Boiling Point | 361 °C | CAS Common Chemistry |
| Canonical SMILES | S(C1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICNFHJVPAJKPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 4,4′-Diaminodiphenyl sulfide | CAS Common Chemistry |
| 4,4'-Thiodianiline | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.0022 | RDKit |
| Molar Refractivity | 65.83180000000002 | RDKit |
