Back to Search
Molecule
Calcium Sulfide
CAS: 20548-54-3 · CaS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20548-54-3
- Molecular Formula
- CaS
- Molecular Mass
- 72.15 g/mol
Identifiers
CAS Registry Number
20548-54-3
SMILES
[Ca].[S]
InChI Key
JGIATAMCQXIDNZ-UHFFFAOYSA-N
InChI
InChI=1S/Ca.S
Names and Synonyms
- Calcium Sulfide Synonym
- Calcium sulfide (CaS) Synonym
- Calcium sulfide Synonym
- Calcium monosulfide Synonym
- Baumol Synonym
- C.I. Pigment White 9 Synonym
- Pigment White 9 Synonym
- C.I. 77245 Synonym
- Hepar sulphur Synonym
- Hepar sulphuris Synonym
- Hepar sulphuris calcareum Synonym
- Hahnemann's calcium sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.15 g/mol | CAS Common Chemistry |
| 72.14500000000001 g/mol | RDKit | |
| 72.145 g/mol | RDKit | |
| 76.17 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_sulfide | CAS Common Chemistry |
| Canonical SMILES | S=[Ca] | CAS Common Chemistry |
| InChI | InChI=1S/Ca.S | CAS Common Chemistry |
| InChI Key | InChIKey=JGIATAMCQXIDNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium sulfide | CAS Common Chemistry |
| Heavy Atom Count | 2 | 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 | 0.26739999999999997 | RDKit |
| 0.2674 | RDKit | |
| Molar Refractivity | 13.344999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 71.93466198 g/mol | RDKit |
Spectral Data
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.
External Resources
Convert
Quick conversion
MW = 72.15 g/mol. Edit any field — others recompute live.
