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2-Propanethiol
CAS: 75-33-2 | C3H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-33-2
Molecular Formula:
C3H8S
Molecular Weight:
76.164 g/mol
Names and Synonyms:
2-Propanethiol
Common Name
i-Propanethiol
Synonym
NSC 87537
Synonym
i-Propylthiol
Synonym
2-Propylmercaptan
Synonym
1-Methylethanethiol
Synonym
2-Mercaptopropane
Synonym
Isopropylthiol
Synonym
Isopropanethiol
Synonym
Isopropyl mercaptan
Synonym
2-Propanethiol
Synonym
Identifiers:
SMILES:
CC(C)S
InChI:
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.164 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3246 | RDKit |
| molecular_mass | 76.16 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 52.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SC(C)C None | Legacy Database |
| cas-density | 0.8143 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -130.5 °C None | Legacy Database |
| cas-name | 2-Propanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.12199999999999 | RDKit |