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Tetrahydrothiopyran-3-One
CAS: 19090-03-0 | C5H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19090-03-0
Molecular Formula:
C5H8OS
Molecular Weight:
116.18500000000002 g/mol
Names and Synonyms:
Tetrahydrothiopyran-3-One
3-Oxothiacyclohexane
Tetrahydrothiopyran-3-one
3-Oxotetrahydrothiopyran
1-Thiacyclohexan-3-one
3-Thiacyclohexanone
Dihydro-2H-thiopyran-3(4H)-one
2H-Thiopyran-3(4H)-one, dihydro-
Identifiers:
SMILES:
O=C1CCCSC1
InChI:
InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.18500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0825 | RDKit |
| molecular_mass | 116.19 g/mol | Legacy Database |
| cas-boiling-point | 80 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CSCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ATAMXDLUUTYFKT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Tetrahydrothiopyran-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.56599999999999 | RDKit |
