Back to Search
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
Names and Synonyms:
1-Pentanethiol
1-Pentanethiol
Amyl mercaptan
Pentanethiol
Amyl hydrosulfide
Amyl sulfhydrate
Amyl thioalcohol
Pentyl mercaptan
n-Amyl mercaptan
1-Mercaptopentane
n-Pentyl mercaptan
Pentylthiol
n-Pentanethiol
n-Pentylthiol
1-Pentyl mercaptan
1-Pentylthiol
1-n-Pentanethiol
n-Amylthiol
Mercaptopentane
Identifiers:
SMILES:
CCCCCS
InChI:
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
99.5 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-75.7 °C
CAS Common Chemistry
Density
0.84 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.218 g/mol | RDKit | |
| 104.065971384 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8421 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99.5 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 33.377999999999986 | RDKit |
