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Tetrahydrothiopyran-4-One
CAS: 1072-72-6 | C5H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-72-6
Molecular Formula:
C5H8OS
Molecular Mass:
116.19 g/mol
Names and Synonyms:
Tetrahydrothiopyran-4-One
4H-Thiopyran-4-one, tetrahydro-
Tetrahydro-4H-thiopyran-4-one
Penthianone
4-Thiacyclohexanone
Tetrahydrothiopyran-4-one
1-Thiacyclohexan-4-one
2,3,5,6-Tetrahydro-4-thiopyranone
Tetrahydro-1-thio-4-pyrone
Tetrahydro-4-thiopyrone
4-Oxothiane
Tetrahydro-1-thio-γ-pyrone
4-Oxotetrahydrothiopyran
4-Thianone
Tetrahydrothiapyran-4-one
4-Thiacyclohexan-1-one
NSC 41599
Dihydro-2H-thiopyran-4(3H)-one
Identifiers:
SMILES:
O=C1CCSCC1
InChI:
InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2
Key Properties
Melting Point
65-66 °C
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 | 116.19 g/mol | CAS Common Chemistry |
| 116.185 g/mol | RDKit | |
| 116.029585876 g/mol | RDKit | |
| Canonical SMILES | O=C1CCSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OVRJVKCZJCNSOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | Tetrahydrothiopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.0825 | RDKit |
| Molar Refractivity | 31.56599999999999 | RDKit |
