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Molecule
Pyritinol Hydrochloride
CAS: 10049-83-9 · C16H22Cl2N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10049-83-9
- Molecular Formula
- C16H22Cl2N2O4S2
- Molecular Mass
- 441.40 g/mol
Identifiers
CAS Registry Number
10049-83-9
SMILES
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O.Cl.Cl
InChI Key
HRZWYHGGJOWGRI-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;/h3-4,19-22H,5-8H2,1-2H3;2*1H
Names and Synonyms
- Pyritinol Hydrochloride Synonym
- 4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-, hydrochloride (1:2) Synonym
- 4-Pyridinemethanol, 3,3′-(dithiodimethylene)bis[5-hydroxy-6-methyl-, dihydrochloride Synonym
- 4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-, dihydrochloride Synonym
- Pyrithioxine hydrochloride Synonym
- Encephabol Synonym
- Enerbol Synonym
- Pyriditol Synonym
- Pyrithioxin hydrochloride Synonym
- Pyritinol hydrochloride Synonym
- Enbol Synonym
- Biocefalin Synonym
- Life Synonym
- Pyritinol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.40 g/mol | CAS Common Chemistry |
| 441.4020000000001 g/mol | RDKit | |
| 441.402 g/mol | RDKit | |
| 441.382 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C(=NC=C(C1CO)CSSCC2=CN=C(C(O)=C2CO)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;/h3-4,19-22H,5-8H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HRZWYHGGJOWGRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | Pyritinol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.70000000000002 Ų | RDKit |
| 106.7 Ų | RDKit | |
| LogP | 3.414440000000004 | RDKit |
| 3.4144 | RDKit | |
| Molar Refractivity | 110.2092 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 440.03980454399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 441.40 g/mol. Edit any field — others recompute live.
