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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 Mass:
76.16 g/mol
Names and Synonyms:
2-Propanethiol
2-Propanethiol
Isopropyl mercaptan
Isopropanethiol
Isopropylthiol
2-Mercaptopropane
1-Methylethanethiol
2-Propylmercaptan
i-Propylthiol
NSC 87537
i-Propanethiol
Identifiers:
SMILES:
CC(C)S
InChI:
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Key Properties
Boiling Point
52.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-130.5 °C
CAS Common Chemistry
Density
0.81 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.16 g/mol | CAS Common Chemistry |
| 76.164 g/mol | RDKit | |
| 76.034671256 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8143 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 52.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | SC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -130.5 °C | CAS Common Chemistry |
| Name | 2-Propanethiol | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 1.3246 | RDKit |
| Molar Refractivity | 24.12199999999999 | RDKit |
