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Molecule
Propanethiol
CAS: 107-03-9 · C3H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-03-9
- Molecular Formula
- C3H8S
- Molecular Mass
- 76.16 g/mol
Identifiers
CAS Registry Number
107-03-9
SMILES
CCCS
InChI Key
SUVIGLJNEAMWEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Names and Synonyms
- Propanethiol Synonym
- 1-Propanethiol Synonym
- Propyl mercaptan Synonym
- n-Propyl mercaptan Synonym
- 1-Propyl mercaptan Synonym
- n-Propanethiol Synonym
- Propylthiol Synonym
- n-Propylthiol Synonym
- 1-Mercaptopropane Synonym
- 1-Propylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.16 g/mol | CAS Common Chemistry |
| 76.16399999999999 g/mol | RDKit | |
| 76.164 g/mol | RDKit | |
| 76.157 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8411 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propanethiol | CAS Common Chemistry |
| Boiling Point | 67-68 °C | CAS Common Chemistry |
| Canonical SMILES | SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -113.3 °C | CAS Common Chemistry |
| Name | 1-Propanethiol | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.3262 | RDKit |
| Molar Refractivity | 24.14399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 76.16 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S.
