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Molecule
Prenylthiol
CAS: 5287-45-6 · C5H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5287-45-6
- Molecular Formula
- C5H10S
- Molecular Mass
- 102.20 g/mol
Identifiers
CAS Registry Number
5287-45-6
SMILES
CC(C)=CCS
InChI Key
GYDPOKGOQFTYGW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Names and Synonyms
- Prenylthiol Synonym
- 2-Butene-1-thiol, 3-methyl- Synonym
- 3-Methyl-2-butene-1-thiol Synonym
- Prenyl mercaptan Synonym
- Prenylthiol Synonym
- MBT Synonym
- 3-Methyl-1-mercapto-2-butene Synonym
- 3-Methyl-2-buten-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.20 g/mol | CAS Common Chemistry |
| 102.20200000000001 g/mol | RDKit | |
| 102.202 g/mol | RDKit | |
| 102.195 g/mol | chempirical lib | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8987 g/cm3 @ 100 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prenylthiol | CAS Common Chemistry |
| Boiling Point | 125-127 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYDPOKGOQFTYGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-2-butene-1-thiol | CAS Common Chemistry |
| Prenylthiol | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 1.8824 | RDKit |
| Molar Refractivity | 33.28399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 102.05032132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 102.20 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10S.
