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Acetamide, N-(5,6-Dihydro-6-Methyl-7,7-Dioxido-4H-Thieno[2,3-B]Thiopyran-4-Yl)-, (4S-Trans)-
CAS: 147086-83-7 | C10H13NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147086-83-7
Molecular Formula:
C10H13NO3S2
Molecular Mass:
259.35 g/mol
Names and Synonyms:
Acetamide, N-(5,6-Dihydro-6-Methyl-7,7-Dioxido-4H-Thieno[2,3-B]Thiopyran-4-Yl)-, (4S-Trans)-
Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl)-, (4S-trans)-
Acetamide, N-(5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-yl)-, S,S-dioxide, (4S-trans)-
4H-Thieno[2,3-b]thiopyran, acetamide deriv.
Identifiers:
SMILES:
CC(O)=N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChI:
InChI=1S/C10H13NO3S2/c1-6-5-9(11-7(2)12)8-3-4-15-10(8)16(6,13)14/h3-4,6,9H,5H2,1-2H3,(H,11,12)/t6-,9-/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 | 259.35 g/mol | CAS Common Chemistry |
| 259.352 g/mol | RDKit | |
| 259.033685276 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C=2C=CSC2S(=O)(=O)C(C)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3S2/c1-6-5-9(11-7(2)12)8-3-4-15-10(8)16(6,13)14/h3-4,6,9H,5H2,1-2H3,(H,11,12)/t6-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WJXLCNFSFHSWMJ-RCOVLWMOSA-N | CAS Common Chemistry |
| Name | Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl)-, (4S-trans)- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.73 Ų | RDKit |
| LogP | 2.3315 | RDKit |
| Molar Refractivity | 64.06260000000003 | RDKit |
