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4H-Thieno[2,3-B]Thiopyran-4-Ol, 5,6-Dihydro-6-Methyl-, 7,7-Dioxide, (4S,6S)-
CAS: 147086-81-5 | C8H10O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147086-81-5
Molecular Formula:
C8H10O3S2
Molecular Mass:
218.30 g/mol
Names and Synonyms:
4H-Thieno[2,3-B]Thiopyran-4-Ol, 5,6-Dihydro-6-Methyl-, 7,7-Dioxide, (4S,6S)-
4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-
4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4S-trans)-
(4S,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran 7,7-dioxide
(4S,6S)-5,6-Dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide
Identifiers:
SMILES:
C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29899999999998 g/mol | RDKit | |
| 218.00713618 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-FSPLSTOPSA-N | CAS Common Chemistry |
| Name | 4H-Thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,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 |
| Molar Refractivity | 50.543600000000026 | RDKit |
