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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 Weight:
112.001 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.8920883 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2939 | RDKit |
| molecular_mass | 112.00 g/mol | Legacy Database |
| density | 5.67 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Titanium_disulfide None | Legacy Database |
| cas-canonical-smile | S=[Ti]=S None | Legacy Database |
| cas-density | 5.67 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/2S.Ti None | Legacy Database |
| cas-inchi-key | InChIKey=CFJRPNFOLVDFMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Titanium disulfide None | Legacy Database |
| wikipedia-name | Titanium disulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.182 | RDKit |
