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Methanethiol
CAS: 74-93-1 | CH4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74-93-1
Molecular Formula:
CH4S
Molecular Weight:
48.11000000000001 g/mol
Names and Synonyms:
Methanethiol
Synonym
Methanethiol
Synonym
Mercaptomethane
Synonym
Methyl mercaptan
Synonym
Identifiers:
SMILES:
CS
InChI:
InChI=1S/CH4S/c1-2/h2H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 48.11 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methanethiol None | Legacy Database |
| cas-boiling-point | 5.95 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SC None | Legacy Database |
| cas-density | 0.9600 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH4S/c1-2/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -123 °C None | Legacy Database |
| cas-name | Methanethiol None | Legacy Database |
| wikipedia-name | Methanethiol None | Legacy Database |
| LogP | 0.546 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 48.11000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 48.003371128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 2 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.910000000000002 | RDKit |