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Methyl 4-Oxotetrahydro-2H-Thiopyran-3-Carboxylate
CAS: 4160-61-6 | C7H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4160-61-6
Molecular Formula:
C7H10O3S
Molecular Mass:
174.22 g/mol
Names and Synonyms:
Methyl 4-Oxotetrahydro-2H-Thiopyran-3-Carboxylate
2H-Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, methyl ester
Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, methyl ester
Methyl tetrahydrothiopyran-4-one-3-carboxylate
3-Carbomethoxytetrahydro-1,4-thiapyrone
3-(Carbomethoxy)tetrahydrothiopyran-4-one
3-Methoxycarbonyl-4-thianone
Methyl 4-oxo-tetrahydrothiopyran-3-carboxylate
Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
Methyl 4-oxo-3,4,5,6-tetrahydro-2H-thiopyran-3-carboxylate
Identifiers:
SMILES:
COC(=O)C1CSCCC1=O
InChI:
InChI=1S/C7H10O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3
Key Properties
Boiling Point
120 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.26 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.22 g/mol | CAS Common Chemistry |
| 174.22099999999998 g/mol | RDKit | |
| 174.03506518 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2562 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1C(=O)CCSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCUXKFHPGMEIIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.4815999999999998 | RDKit |
| Molar Refractivity | 42.45500000000002 | RDKit |
