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1-Butanethiol
CAS: 109-79-5 | C4H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-79-5
Molecular Formula:
C4H10S
Molecular Weight:
90.19099999999999 g/mol
Names and Synonyms:
1-Butanethiol
Synonym
1-Butanethiol
Synonym
n-Butyl mercaptan
Synonym
n-Butyl thioalcohol
Synonym
Thiobutyl alcohol
Synonym
Butyl mercaptan
Synonym
Butylthiol
Synonym
n-Butanethiol
Synonym
1-Butyl mercaptan
Synonym
Butanethiol
Synonym
n-Butylthiol
Synonym
1-Mercaptobutane
Synonym
n-Butane-1-thiol
Synonym
Identifiers:
SMILES:
CCCCS
InChI:
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
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 | 90.19 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Butanethiol None | Legacy Database |
| cas-boiling-point | 98.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SCCCC None | Legacy Database |
| cas-density | 0.8337 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -115.7 °C None | Legacy Database |
| cas-name | Butanethiol None | Legacy Database |
| wikipedia-name | 1-Butanethiol None | Legacy Database |
| LogP | 1.7163 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.19099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 28.76099999999999 | RDKit |