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Molecule
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 Mass
- 90.19 g/mol
Identifiers
CAS Registry Number
109-79-5
SMILES
CCCCS
InChI Key
WQAQPCDUOCURKW-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.19 g/mol | CAS Common Chemistry |
| 90.19099999999999 g/mol | RDKit | |
| 90.191 g/mol | RDKit | |
| 90.184 g/mol | chempirical lib | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8337 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Butanethiol | CAS Common Chemistry |
| Canonical SMILES | SCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -115.7 °C | CAS Common Chemistry |
| Name | Butanethiol | CAS Common Chemistry |
| 1-Butanethiol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | 1.7163 | RDKit |
| Molar Refractivity | 28.76099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.05032132 g/mol | RDKit |
| Boiling Point | 98.4 °C @ 760 Torr | CAS Common Chemistry |
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 = 90.19 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S.
