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Allyl Mercaptan
CAS: 870-23-5 | C3H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870-23-5
Molecular Formula:
C3H6S
Molecular Weight:
74.14799999999998 g/mol
Names and Synonyms:
Allyl Mercaptan
Common Name
2-Propen-1-thiol
Synonym
NSC 6744
Synonym
1-Propene-3-thiol
Synonym
Allylthiol
Synonym
Allyl mercaptan
Synonym
2-Propene-1-thiol
Synonym
Identifiers:
SMILES:
C=CCS
InChI:
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.15 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_mercaptan None | Legacy Database |
| cas-boiling-point | 65 °C None | Legacy Database |
| cas-canonical-smile | SCC=C None | Legacy Database |
| cas-density | 0.9250 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ULIKDJVNUXNQHS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-176 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | Allyl mercaptan None | Legacy Database |
| wikipedia-name | Allyl mercaptan None | Legacy Database |
| LogP | 1.1022 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.019021192 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.049999999999994 | RDKit |