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Ethanethiol
CAS: 75-08-1 | C2H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-08-1
Molecular Formula:
C2H6S
Molecular Weight:
62.137 g/mol
Names and Synonyms:
Ethanethiol
Common Name
NSC 93877
Synonym
Mercaptoethane
Synonym
Thioethyl alcohol
Synonym
Thioethanol
Synonym
Ethyl thioalcohol
Synonym
Ethyl mercaptan
Synonym
Ethyl hydrosulfide
Synonym
Ethanethiol
Synonym
Identifiers:
SMILES:
CCS
InChI:
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 |
|---|---|---|
| cas-name | Ethanethiol None | Legacy Database |
| wikipedia-name | Ethanethiol None | Legacy Database |
| molecular_mass | 62.14 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethanethiol None | Legacy Database |
| cas-boiling-point | 35 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SCC None | Legacy Database |
| cas-density | 0.83907 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -144.4 °C None | Legacy Database |
| LogP | 0.9360999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 62.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 62.019021192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 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 | 19.526999999999997 | RDKit |