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Molecule
Pyritinol
CAS: 1098-97-1 · C16H20N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1098-97-1
- Molecular Formula
- C16H20N2O4S2
- Molecular Mass
- 368.48 g/mol
Identifiers
CAS Registry Number
1098-97-1
SMILES
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
InChI Key
SIXLXDIJGIWWFU-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O4S2/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
Names and Synonyms
- Pyritinol Synonym
- 4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl- Synonym
- 4-Pyridinemethanol, 3,3′-(dithiodimethylene)bis[5-hydroxy-6-methyl- Synonym
- 3,3′-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol] Synonym
- Bis-(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl) disulfide Synonym
- 3,3′-(Dithiodimethylene)bis[5-hydroxy-6-methyl-4-pyridinemethanol] Synonym
- Pyritinol Synonym
- Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) disulfide Synonym
- Vitamin B6 disulfide Synonym
- Bis[(3-hydroxy-4-hydroxymethyl-2-methyl-5-pyridyl)methyl] disulfide Synonym
- Dipyridoxolyl disulfide Synonym
- Pyridoxine-5-disulfide Synonym
- Epocan Synonym
- Bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl] disulfide Synonym
- Encefabol Synonym
- Bonifen Synonym
- Bonol Synonym
- Pyrithioxin Synonym
- Pyridoxine disulfide Synonym
- Piritinol Synonym
- Pyroxidine-5-disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.48 g/mol | CAS Common Chemistry |
| 368.48000000000013 g/mol | RDKit | |
| 368.466 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=NC=C(C1CO)CSSCC2=CN=C(C(O)=C2CO)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4S2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=SIXLXDIJGIWWFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | Pyritinol | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 2.5708400000000013 | RDKit |
| 2.5708 | RDKit | |
| Molar Refractivity | 95.71320000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 368.08644911999994 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 |
|---|
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 = 368.48 g/mol. Edit any field — others recompute live.
