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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
Methanethiol
Mercaptomethane
Methyl mercaptan
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 |
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200 ppm
180
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| 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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 48.11 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Methanethiol | Legacy Database | |
| cas-boiling-point | 5.95 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | SC | Legacy Database | |
| cas-density | 0.9600 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/CH4S/c1-2/h2H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -123 °C | Legacy Database | |
| cas-name | Methanethiol | Legacy Database | |
| wikipedia-name | Methanethiol | Legacy Database | |
| LogP | 0.546 | RDKit | |
| Molecular | Molecular Weight | 48.11000000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 48.003371128 g/mol | RDKit |
| Heavy | Heavy Atom Count | 2 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 14.910000000000002 | RDKit |
