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Molecule
6-Fluoro-2,3-Dihydro-4H-1-Benzothiopyran-4-One
CAS: 21243-18-5 · C9H7FOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21243-18-5
- Molecular Formula
- C9H7FOS
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
21243-18-5
SMILES
O=C1CCSc2ccc(F)cc21
InChI Key
NBBGHADNMPMHST-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Names and Synonyms
- 6-Fluoro-2,3-Dihydro-4H-1-Benzothiopyran-4-One Synonym
- 4H-1-Benzothiopyran-4-one, 6-fluoro-2,3-dihydro- Synonym
- Thiochroman-4-one, 6-fluoro- Synonym
- 6-Fluoro-2,3-dihydro-4H-1-benzothiopyran-4-one Synonym
- 6-Fluorothiochroman-4-one Synonym
- 6-Fluoro-2,3-dihydro-4H-thiochromen-4-one Synonym
- 6-Fluoro-2,3-dihydro-4H-[1]benzothiopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.219 g/mol | RDKit | |
| 184.105 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC(F)=CC=C2SCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NBBGHADNMPMHST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 6-Fluoro-2,3-dihydro-4H-1-benzothiopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.504200000000001 | RDKit |
| 2.5042 | RDKit | |
| Molar Refractivity | 46.07150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 182.020164064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
