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Prenylthiol
CAS: 5287-45-6 | C5H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5287-45-6
Molecular Formula:
C5H10S
Molecular Weight:
102.20200000000001 g/mol
Names and Synonyms:
Prenylthiol
2-Butene-1-thiol, 3-methyl-
3-Methyl-2-butene-1-thiol
Prenyl mercaptan
Prenylthiol
MBT
3-Methyl-1-mercapto-2-butene
3-Methyl-2-buten-1-thiol
Identifiers:
SMILES:
CC(C)=CCS
InChI:
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
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 | 102.20 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Prenylthiol None | Legacy Database |
| cas-boiling-point | 125-127 °C None | Legacy Database |
| cas-canonical-smile | SCC=C(C)C None | Legacy Database |
| cas-density | 0.8987 g/cm3 @ Temp: 100 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GYDPOKGOQFTYGW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-2-butene-1-thiol None | Legacy Database |
| wikipedia-name | Prenylthiol None | Legacy Database |
| LogP | 1.8824 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.20200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 33.28399999999999 | RDKit |
