CAS 1098-97-1|5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol|pyritinol|5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl...

General Information

Structure

Molecular Formula

C₁₆H₂₀N₂O₄S₂

Molecular Mass

368.471

Exact Mass

368.08644913

Charge

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

InChIKey

SIXLXDIJGIWWFU-UHFFFAOYSA-N

Canonic Smiles

OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C

Isomeric Smiles

c1(c(c(ncc1CSSCc1c(c(c(nc1)C)O)CO)C)O)CO

Calculated Properties

JChem

Acid pKa

9.136699

H Acceptors

H Donor

LogD (pH = 5.5)

-0.3711117

LogD (pH = 7.4)

0.40329513

Log P

0.43311873

Molar Refractivity

98.7796

Polarizability

37.6603

Polar Surface Area

106.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

Synonyms

5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)PyrithioxinPyroxidine-5-disulfide Hydrochloride3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol HydrochlorideEpocan HydrochlorideBonol HydrochloridePyritioxineBonifenEncerebron吡硫醇Vitamin B6 Disulfide HydrochlorideEncefabol HydrochloridePyrithioxin HydrochloridePyridoxine-5-disulfide HydrochloridePyritinolCervitalinPyrithioxinDipyridoxolyldisulfide HydrochloridePyridoxine Disulfide HydrochlorideBonifen HydrochlorideEncebrovitBis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) Disulfide HydrochloridePyrithioxine Hydrochloride

IUPAC Traditional name

pyritinol 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

PubChem SID