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Molecule
2-Propanethiol
CAS: 75-33-2 · C3H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-33-2
- Molecular Formula
- C3H8S
- Molecular Mass
- 76.16 g/mol
Identifiers
CAS Registry Number
75-33-2
SMILES
CC(C)S
InChI Key
KJRCEJOSASVSRA-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Names and Synonyms
- 2-Propanethiol Systematic Name
- 2-Propanethiol Synonym
- Isopropyl mercaptan Synonym
- Isopropanethiol Synonym
- Isopropylthiol Synonym
- 2-Mercaptopropane Synonym
- 1-Methylethanethiol Synonym
- 2-Propylmercaptan Synonym
- i-Propylthiol Synonym
- NSC 87537 Synonym
- i-Propanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.16 g/mol | CAS Common Chemistry |
| 76.164 g/mol | RDKit | |
| 76.157 g/mol | chempirical lib | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8143 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.034671256 g/mol | RDKit |
| Boiling Point | 52.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 76.16 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S.
