Titanium Disulfide

CAS: 12039-13-3 · S2Ti

2D Structure

Loading 3D structure...

CAS Registry Number

12039-13-3

SMILES

[S].[S].[Ti]

InChI Key

CFJRPNFOLVDFMJ-UHFFFAOYSA-N

InChI

InChI=1S/2S.Ti

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	112.00 g/mol	CAS Common Chemistry
	112.001 g/mol	RDKit
	118.035 g/mol	chempirical lib
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 Å²	RDKit
LogP	1.2939	RDKit
Molar Refractivity	15.182 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	111.8920883 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

Convert

MW = 112.00 g/mol; density = 5.670 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)