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2-Butanethiol
CAS: 513-53-1 | C4H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-53-1
Molecular Formula:
C4H10S
Molecular Weight:
90.19099999999999 g/mol
Names and Synonyms:
2-Butanethiol
Synonym
2-Butanethiol
Synonym
sec-Butyl mercaptan
Synonym
sec-Butyl thioalcohol
Synonym
sec-Butanethiol
Synonym
sec-Butylthiol
Synonym
2-Butyl mercaptan
Synonym
2-Mercaptobutane
Synonym
1-Methyl-1-propanethiol
Synonym
3-Methyl-2-propanethiol
Synonym
s-Butyl mercaptan
Synonym
(±)-2-Butanethiol
Synonym
NSC 78417
Synonym
2-Butylthiol
Synonym
Identifiers:
SMILES:
CCC(C)S
InChI:
InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
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
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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7147 | RDKit |
| molecular_mass | 90.19 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 84-85 °C None | Legacy Database |
| cas-canonical-smile | SC(C)CC None | Legacy Database |
| cas-density | 0.8299 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LOCHFZBWPCLPAN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -165 °C None | Legacy Database |
| cas-name | 2-Butanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.738999999999987 | RDKit |