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Molecule
Tetrahydrothiopyran-4-One
CAS: 1072-72-6 · C5H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-72-6
- Molecular Formula
- C5H8OS
- Molecular Mass
- 116.19 g/mol
Identifiers
CAS Registry Number
1072-72-6
SMILES
O=C1CCSCC1
InChI Key
OVRJVKCZJCNSOW-UHFFFAOYSA-N
InChI
InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2
Names and Synonyms
- Tetrahydrothiopyran-4-One Common Name
- 4H-Thiopyran-4-one, tetrahydro- Synonym
- Tetrahydro-4H-thiopyran-4-one Synonym
- Penthianone Synonym
- 4-Thiacyclohexanone Synonym
- Tetrahydrothiopyran-4-one Synonym
- 1-Thiacyclohexan-4-one Synonym
- 2,3,5,6-Tetrahydro-4-thiopyranone Synonym
- Tetrahydro-1-thio-4-pyrone Synonym
- Tetrahydro-4-thiopyrone Synonym
- 4-Oxothiane Synonym
- Tetrahydro-1-thio-γ-pyrone Synonym
- 4-Oxotetrahydrothiopyran Synonym
- 4-Thianone Synonym
- Tetrahydrothiapyran-4-one Synonym
- 4-Thiacyclohexan-1-one Synonym
- NSC 41599 Synonym
- Dihydro-2H-thiopyran-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.185 g/mol | RDKit | |
| 116.178 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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.
