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Titanium Disulfide
CAS: 12039-13-3 | S2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12039-13-3
Molecular Formula:
S2Ti
Molecular Mass:
112.00 g/mol
Names and Synonyms:
Titanium Disulfide
Titanium sulfide (TiS2)
Titanium disulfide
Titanium sulfide
Titanium disulfide (TiS2)
Titanium(IV) sulfide
Identifiers:
SMILES:
[S].[S].[Ti]
InChI:
InChI=1S/2S.Ti
Key Properties
Density
5.67 g/cm³
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 | 112.00 g/mol | CAS Common Chemistry |
| 112.001 g/mol | RDKit | |
| 111.8920883 g/mol | RDKit | |
| Density | 5.67 g/cm³ | CAS Common Chemistry |
| 5.67 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Titanium_disulfide | CAS Common Chemistry |
| Canonical SMILES | S=[Ti]=S | CAS Common Chemistry |
| InChI | InChI=1S/2S.Ti | CAS Common Chemistry |
| InChI Key | InChIKey=CFJRPNFOLVDFMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Titanium disulfide | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.2939 | RDKit |
| Molar Refractivity | 15.182 | RDKit |
