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Molecule
5,6,7,7A-Tetrahydrothieno[3,2-C]Pyridin-2(4H)-One Hydrochloride (1:1)
CAS: 115473-15-9 · C7H10ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115473-15-9
- Molecular Formula
- C7H10ClNOS
- Molecular Mass
- 191.68 g/mol
Identifiers
CAS Registry Number
115473-15-9
SMILES
Cl.O=C1C=C2CNCCC2S1
InChI Key
PUQKTVAKLPDUAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H
Names and Synonyms
- 5,6,7,7A-Tetrahydrothieno[3,2-C]Pyridin-2(4H)-One Hydrochloride (1:1) Systematic Name
- Thieno[3,2-c]pyridin-2(4H)-one, 5,6,7,7a-tetrahydro-, hydrochloride (1:1) Synonym
- Thieno[3,2-c]pyridin-2(4H)-one, 5,6,7,7a-tetrahydro-, hydrochloride Synonym
- 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one hydrochloride (1:1) Synonym
- 2H,4H,5H,6H,7H,7aH-Thieno[3,2-c]pyridin-2-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.68 g/mol | CAS Common Chemistry |
| 191.683 g/mol | RDKit | |
| 191.673 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1SC2C(=C1)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PUQKTVAKLPDUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 0.9699 | RDKit |
| Molar Refractivity | 49.20370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 191.01716262 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 191.68 g/mol. Edit any field — others recompute live.
