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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 Mass:
90.19 g/mol
Names and Synonyms:
2-Butanethiol
2-Butanethiol
sec-Butyl mercaptan
sec-Butyl thioalcohol
sec-Butanethiol
sec-Butylthiol
2-Butyl mercaptan
2-Mercaptobutane
1-Methyl-1-propanethiol
3-Methyl-2-propanethiol
s-Butyl mercaptan
(±)-2-Butanethiol
NSC 78417
2-Butylthiol
Identifiers:
SMILES:
CCC(C)S
InChI:
InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
84-85 °C
CAS Common Chemistry
Melting Point
-165 °C
CAS Common Chemistry
Density
0.83 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 | 90.19 g/mol | CAS Common Chemistry |
| 90.19099999999999 g/mol | RDKit | |
| 90.05032132 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8299 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C | CAS Common Chemistry |
| Canonical SMILES | SC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOCHFZBWPCLPAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -165 °C | CAS Common Chemistry |
| Name | 2-Butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7147 | RDKit |
| Molar Refractivity | 28.738999999999987 | RDKit |
