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Molecule
1-Pentanethiol
CAS: 110-66-7 · C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-66-7
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
110-66-7
SMILES
CCCCCS
InChI Key
ZRKMQKLGEQPLNS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
Names and Synonyms
- 1-Pentanethiol Synonym
- 1-Pentanethiol Synonym
- Amyl mercaptan Synonym
- Pentanethiol Synonym
- Amyl hydrosulfide Synonym
- Amyl sulfhydrate Synonym
- Amyl thioalcohol Synonym
- Pentyl mercaptan Synonym
- n-Amyl mercaptan Synonym
- 1-Mercaptopentane Synonym
- n-Pentyl mercaptan Synonym
- Pentylthiol Synonym
- n-Pentanethiol Synonym
- n-Pentylthiol Synonym
- 1-Pentyl mercaptan Synonym
- 1-Pentylthiol Synonym
- 1-n-Pentanethiol Synonym
- n-Amylthiol Synonym
- 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 | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8421 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | SCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75.7 °C | CAS Common Chemistry |
| Name | 1-Pentanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1064000000000003 | RDKit |
| 2.1064 | RDKit | |
| Molar Refractivity | 33.377999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.065971384 g/mol | RDKit |
| Boiling Point | 99.5 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 104.22 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
