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Molecule
Tetrahydrothiopyran-3-One
CAS: 19090-03-0 · C5H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19090-03-0
- Molecular Formula
- C5H8OS
- Molecular Mass
- 116.19 g/mol
Identifiers
CAS Registry Number
19090-03-0
SMILES
O=C1CCCSC1
InChI Key
ATAMXDLUUTYFKT-UHFFFAOYSA-N
InChI
InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2
Names and Synonyms
- Tetrahydrothiopyran-3-One Common Name
- 2H-Thiopyran-3(4H)-one, dihydro- Synonym
- Dihydro-2H-thiopyran-3(4H)-one Synonym
- 3-Thiacyclohexanone Synonym
- 1-Thiacyclohexan-3-one Synonym
- 3-Oxotetrahydrothiopyran Synonym
- Tetrahydrothiopyran-3-one Synonym
- 3-Oxothiacyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.18500000000002 g/mol | RDKit | |
| 116.185 g/mol | RDKit | |
| 116.178 g/mol | chempirical lib | |
| Canonical SMILES | O=C1CSCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATAMXDLUUTYFKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrothiopyran-3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.029585876 g/mol | RDKit |
| Boiling Point | 80 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
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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 = 116.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8OS.
