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Molecule
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
Identifiers
CAS Registry Number
147086-83-7
SMILES
CC(O)=N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChI Key
WJXLCNFSFHSWMJ-RCOVLWMOSA-N
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
Names and Synonyms
- Acetamide, N-(5,6-Dihydro-6-Methyl-7,7-Dioxido-4H-Thieno[2,3-B]Thiopyran-4-Yl)-, (4S-Trans)- Systematic Name
- Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl)-, (4S-trans)- Synonym
- Acetamide, N-(5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-yl)-, S,S-dioxide, (4S-trans)- Synonym
- 4H-Thieno[2,3-b]thiopyran, acetamide deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.35 g/mol | CAS Common Chemistry |
| 259.352 g/mol | RDKit | |
| 261.231 g/mol | chempirical lib | |
| 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 |
| 2.1 | chempirical lib | |
| Molar Refractivity | 64.06260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 259.033685276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 259.35 g/mol. Edit any field — others recompute live.
