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Molecule
Allyl Mercaptan
CAS: 870-23-5 · C3H6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870-23-5
- Molecular Formula
- C3H6S
- Molecular Mass
- 74.15 g/mol
Identifiers
CAS Registry Number
870-23-5
SMILES
C=CCS
InChI Key
ULIKDJVNUXNQHS-UHFFFAOYSA-N
InChI
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
Names and Synonyms
- Allyl Mercaptan Common Name
- 2-Propene-1-thiol Synonym
- Allyl mercaptan Synonym
- Allylthiol Synonym
- 1-Propene-3-thiol Synonym
- NSC 6744 Synonym
- 2-Propen-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.15 g/mol | CAS Common Chemistry |
| 74.14799999999998 g/mol | RDKit | |
| 74.148 g/mol | RDKit | |
| 74.141 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9250 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_mercaptan | CAS Common Chemistry |
| Boiling Point | 65 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ULIKDJVNUXNQHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Allyl mercaptan | 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 | 1.1022 | RDKit |
| Molar Refractivity | 24.049999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 74.019021192 g/mol | RDKit |
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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Quick conversion
MW = 74.15 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6S.
