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Molecule
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 Mass
- 118.20 g/mol
Identifiers
CAS Registry Number
55561-02-9
SMILES
CC(C)(C)C(=O)S
InChI Key
JHSXHKMJBWOMRU-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
Names and Synonyms
- 2,2-Dimethylpropanethioic Acid Systematic Name
- Propanethioic acid, 2,2-dimethyl- Synonym
- 2,2-Dimethylpropanethioic acid Synonym
- Thiopivalic acid Synonym
- 2,2-Dimethylpropanethioic S-acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.20 g/mol | CAS Common Chemistry |
| 118.20099999999998 g/mol | RDKit | |
| 118.201 g/mol | RDKit | |
| 118.194 g/mol | chempirical lib | |
| Boiling Point | 125-127 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(S)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JHSXHKMJBWOMRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethylpropanethioic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.4889 | RDKit |
| Molar Refractivity | 33.44799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.04523594 g/mol | RDKit |
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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MW = 118.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10OS.
