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Molecule
Methyl 3-[(2,2-Dimethyl-1-Oxobutyl)Thio]Propanoate
CAS: 938063-63-9 · C10H18O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938063-63-9
- Molecular Formula
- C10H18O3S
- Molecular Mass
- 218.32 g/mol
Identifiers
CAS Registry Number
938063-63-9
SMILES
CCC(C)(C)C(=O)SCCC(=O)OC
InChI Key
OSAXTZWRAGDRFI-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3
Names and Synonyms
- Methyl 3-[(2,2-Dimethyl-1-Oxobutyl)Thio]Propanoate Systematic Name
- Propanoic acid, 3-[(2,2-dimethyl-1-oxobutyl)thio]-, methyl ester Synonym
- Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.32 g/mol | CAS Common Chemistry |
| 218.31799999999993 g/mol | RDKit | |
| 218.318 g/mol | RDKit | |
| 218.311 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CCSC(=O)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSAXTZWRAGDRFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.2455 | RDKit |
| Molar Refractivity | 58.17000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 218.097665436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 218.32 g/mol. Edit any field — others recompute live.
