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Molecule
4,4'-Thiodianiline
CAS: 139-65-1 · C12H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-65-1
- Molecular Formula
- C12H12N2S
- Molecular Mass
- 216.31 g/mol
Identifiers
CAS Registry Number
139-65-1
SMILES
Nc1ccc(Sc2ccc(N)cc2)cc1
InChI Key
ICNFHJVPAJKPHW-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4'-Thiodianiline Systematic Name
- Benzenamine, 4,4′-thiobis- Synonym
- Aniline, 4,4′-thiodi- Synonym
- 4,4′-Thiobis[benzenamine] Synonym
- Bis(4-aminophenyl) sulfide Synonym
- p,p′-Diaminodiphenyl sulfide Synonym
- 4,4′-Diaminodiphenyl sulfide Synonym
- Di(p-aminophenyl) sulfide Synonym
- p,p-Thiodianiline Synonym
- Thioaniline Synonym
- Thiodi-p-phenylenediamine Synonym
- 4,4′-Thiodianiline Synonym
- 4,4′-Diaminophenyl sulfide Synonym
- 4,4′-Thiobis[aniline] Synonym
- 4-(Aminophenylthio)phenylamine Synonym
- NSC 6191 Synonym
- BAPS Synonym
- 4,4′-Diaminodiphenyl thioether Synonym
- p-Aminodiphenyl sulfide Synonym
- [4-[(4-Aminophenyl)thio]phenyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.31 g/mol | CAS Common Chemistry |
| 216.30900000000003 g/mol | RDKit | |
| 216.309 g/mol | RDKit | |
| 218.195 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 216.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2S.
