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Molecule
2,2-Dimethylpropanethioamide
CAS: 630-22-8 · C5H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-22-8
- Molecular Formula
- C5H11NS
- Molecular Mass
- 117.22 g/mol
Identifiers
CAS Registry Number
630-22-8
SMILES
CC(C)(C)C(=N)S
InChI Key
FJZJUSOFGBXHCV-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
Names and Synonyms
- 2,2-Dimethylpropanethioamide Systematic Name
- Propanethioamide, 2,2-dimethyl- Synonym
- Propionamide, 2,2-dimethylthio- Synonym
- 2,2-Dimethylpropanethioamide Synonym
- Thiopivalamide Synonym
- 2,2-Dimethylthiopropionamide Synonym
- NSC 381432 Synonym
- Neopentanethioamide Synonym
- 2,2,2-Trimethylthioacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.22 g/mol | CAS Common Chemistry |
| 117.217 g/mol | RDKit | |
| 117.21 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FJZJUSOFGBXHCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 2,2-Dimethylpropanethioamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 1.9395699999999998 | RDKit |
| 1.9396 | RDKit | |
| Molar Refractivity | 36.167699999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.06122035199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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 = 117.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NS.
