chempirical

Pyritinol

C16H20N2O4S2CAS 1098-97-1368.47 g/mol

Open in Covalent MOL file
NSSNOHHOHOHO
AlcoholDisulfidePhenol

Properties

Molecular formula
C16H20N2O4S2
Molar mass
368.47 g/mol
Exact mass
368.0864 Da
Melting point
219 °C
logP
2.57Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
7

Identifiers

CAS number
1098-97-1
SMILES
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • 4-Pyridinemethanol, 3,3′-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-
  • 4-Pyridinemethanol, 3,3′-(dithiodimethylene)bis[5-hydroxy-6-methyl-
  • 3,3′-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol]
  • Bis-(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl) disulfide
  • 3,3′-(Dithiodimethylene)bis[5-hydroxy-6-methyl-4-pyridinemethanol]
  • Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) disulfide
  • Vitamin B6 disulfide
  • Bis[(3-hydroxy-4-hydroxymethyl-2-methyl-5-pyridyl)methyl] disulfide
  • Dipyridoxolyl disulfide
  • Pyridoxine-5-disulfide
  • Epocan
  • Bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl] disulfide
  • Encefabol
  • Bonifen
  • Bonol
  • Pyrithioxin
  • Pyridoxine disulfide
  • Piritinol
  • Pyroxidine-5-disulfide

Work with Pyritinol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyritinol hydrochloride10049-83-991 % similar Pyridoxine65-23-676 % similar 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride524-36-755 % similar 4-Deoxypyridoxine148-51-653 % similar 2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride65-22-547 % similar Metadoxine74536-44-046 % similar Pyridoxal phosphate54-47-734 % similar 2,6-Bis(hydroxymethyl)-P-cresol91-04-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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