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2,2-Dimethylpropanethioic Acid
CAS: 55561-02-9 | C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55561-02-9
Molecular Formula:
C5H10OS
Molecular Weight:
118.20099999999998 g/mol
Names and Synonyms:
2,2-Dimethylpropanethioic Acid
2,2-Dimethylpropanethioic S-acid
Thiopivalic acid
2,2-Dimethylpropanethioic acid
Propanethioic acid, 2,2-dimethyl-
Identifiers:
SMILES:
CC(C)(C)C(=O)S
InChI:
InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
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 | 118.20099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4889 | RDKit |
| molecular_mass | 118.20 g/mol | Legacy Database |
| cas-boiling-point | 125-127 °C None | Legacy Database |
| cas-canonical-smile | O=C(S)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=JHSXHKMJBWOMRU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dimethylpropanethioic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.44799999999999 | RDKit |
