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Pyritinol Hydrochloride
CAS: 10049-83-9 | C16H22Cl2N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10049-83-9
Molecular Formula:
C16H22Cl2N2O4S2
Molecular Mass:
441.40 g/mol
Names and Synonyms:
Pyritinol Hydrochloride
4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-, hydrochloride (1:2)
4-Pyridinemethanol, 3,3′-(dithiodimethylene)bis[5-hydroxy-6-methyl-, dihydrochloride
4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-, dihydrochloride
Pyrithioxine hydrochloride
Encephabol
Enerbol
Pyriditol
Pyrithioxin hydrochloride
Pyritinol hydrochloride
Enbol
Biocefalin
Life
Pyritinol dihydrochloride
Identifiers:
SMILES:
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O.Cl.Cl
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
Key Properties
Melting Point
184 °C
CAS Common Chemistry
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 | 441.40 g/mol | CAS Common Chemistry |
| 441.4020000000001 g/mol | RDKit | |
| 440.03980454399994 g/mol | RDKit | |
| 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 |
| LogP | 3.414440000000004 | RDKit |
| Molar Refractivity | 110.2092 | RDKit |
