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Molecule
4H-Thieno[2,3-B]Thiopyran-4-Ol, 5,6-Dihydro-6-Methyl-, 7,7-Dioxide, (4R,6S)-
CAS: 147128-77-6 · C8H10O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147128-77-6
- Molecular Formula
- C8H10O3S2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
147128-77-6
SMILES
C[C@H]1C[C@@H](O)c2ccsc2S1(=O)=O
InChI Key
NFUQUGUUAUVBMO-CAHLUQPWSA-N
InChI
InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7+/m0/s1
Names and Synonyms
- 4H-Thieno[2,3-B]Thiopyran-4-Ol, 5,6-Dihydro-6-Methyl-, 7,7-Dioxide, (4R,6S)- Systematic Name
- 4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4R,6S)- Synonym
- 4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4R-cis)- Synonym
- (4R,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29899999999998 g/mol | RDKit | |
| 218.299 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)C=2SC=CC2C(O)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFUQUGUUAUVBMO-CAHLUQPWSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | 4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4R,6S)- | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.3474000000000002 | RDKit |
| 1.3474 | RDKit | |
| Molar Refractivity | 50.543600000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 218.00713618 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
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MW = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3S2.
