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

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

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

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pyritinol hydrochloride10049-83-9Salt

Similar compounds

Pyridoxine65-23-676 % similar Pyridoxine hydrochloride58-56-069 % similar 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride524-36-755 % similar 4-Deoxypyridoxine148-51-653 % similar Pyridoxal hydrochloride65-22-547 % similar Metadoxine74536-44-046 % similar Vitamin B68059-24-336 % similar Pyridoxal phosphate54-47-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook