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Tert-Butylthiol
CAS: 75-66-1 | C4H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-66-1
Molecular Formula:
C4H10S
Molecular Weight:
90.19099999999999 g/mol
Names and Synonyms:
Tert-Butylthiol
Common Name
TBM
Synonym
tert-Butyl mercaptan
Synonym
t-Butanethiol
Synonym
t-Butylthiol
Synonym
t-Butylmercaptan
Synonym
2-Isobutanethiol
Synonym
1,1-Dimethylethanethiol
Synonym
tert-Butylthiol
Synonym
tert-Butanethiol
Synonym
2-Methyl-2-propanethiol
Synonym
2-Propanethiol, 2-methyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)S
InChI:
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3
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 | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butylthiol None | Legacy Database |
| cas-boiling-point | -63.7-64.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SC(C)(C)C None | Legacy Database |
| cas-density | 0.80 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -0.5 °C None | Legacy Database |
| cas-name | tert-Butyl mercaptan None | Legacy Database |
| wikipedia-name | tert-Butylthiol None | Legacy Database |
| LogP | 1.7147 | 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 | 0 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 | 28.738999999999987 | RDKit |