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Molecule
2-Pentanethiol
CAS: 2084-19-7 · C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2084-19-7
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
2084-19-7
SMILES
CCCC(C)S
InChI Key
QUSTYFNPKBDELJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2-Pentanethiol Synonym
- 2-Pentanethiol Synonym
- 1-Methylbutanethiol Synonym
- sec-Amylmercaptan Synonym
- 2-Pentyl mercaptan Synonym
- 2-Mercaptopentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.218 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Boiling Point | 112.9 °C | CAS Common Chemistry |
| Canonical SMILES | SC(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUSTYFNPKBDELJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -169 °C | CAS Common Chemistry |
| Name | 2-Pentanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1048000000000004 | RDKit |
| 2.1048 | RDKit | |
| Molar Refractivity | 33.35599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.065971384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 104.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
