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Molecule
Sodium Methanethiolate
CAS: 5188-07-8 · CH4NaS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5188-07-8
- Molecular Formula
- CH4NaS
- Molecular Mass
- 71.10 g/mol
Identifiers
CAS Registry Number
5188-07-8
SMILES
CS.[Na]
InChI Key
XHXXWWGGXFUMAJ-UHFFFAOYSA-N
InChI
InChI=1S/CH4S.Na/c1-2;/h2H,1H3;
Names and Synonyms
- Sodium Methanethiolate Common Name
- Methanethiol, sodium salt (1:1) Synonym
- Methanethiol, sodium salt Synonym
- Sodium, (methylthio)- Synonym
- Sodium methylmercaptide Synonym
- Sodium thiomethoxide Synonym
- Sodium methanethiolate Synonym
- Sodium methyl sulfide Synonym
- Sodium thiomethylate Synonym
- Methyl mercaptan sodium salt Synonym
- Sodium methylthiolate Synonym
- Sodium methanesulfenate Synonym
- Sodium methyl mercaptan Synonym
- Methylthiosodium Synonym
- (Methylsulfanyl)sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.10 g/mol | CAS Common Chemistry |
| 71.10000000000001 g/mol | RDKit | |
| 71.1 g/mol | RDKit | |
| 72.101 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_methanethiolate | CAS Common Chemistry |
| Canonical SMILES | [Na].SC | CAS Common Chemistry |
| InChI | InChI=1S/CH4S.Na/c1-2;/h2H,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=XHXXWWGGXFUMAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methanethiolate | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.16519999999999996 | RDKit |
| 0.1652 | RDKit | |
| Molar Refractivity | 20.663999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 70.993140408 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
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MW = 71.10 g/mol. Edit any field — others recompute live.
