Basic information
- CAS
13331-81-2- Standard SMILES
Cc1ncc(CS)c(CS)c1O.Cl- InChIKey
JQZWOAMUOYWBJO-UHFFFAOYSA-N- Molecular formula
- C8H12ClNOS2
- Average molar mass
- 237.8 g/mol
- Monoisotopic mass
- 237.004884
Names & identifiers
- Preferred name
- 3-Pyridinol, 4,5-di(mercaptomethyl)-2-methyl-, hydrochloride
- IUPAC
- 2-methyl-4,5-bis(sulfanylmethyl)pyridin-3-ol;hydrochloride
Names & synonyms
4,5-Dimercaptopyridoxin hydrochlorid [German]3-Pyridinol, 4,5-di(mercaptomethyl)-2-methyl-, hydrochloride13331-81-24,5-Dimercaptopyridoxin hydrochlorid4,5-Di(mercaptomethyl)-2-methyl-3-pyridinol hydrochloride3,4-Pyridinedimethanethiol, 5-hydroxy-6-methyl-, hydrochlorideDTXSID20158072RefChem:282404DTXCID2080563SCHEMBL114679252-Methyl-3-hydroxy-4,5-di-(mercaptomethyl)-pyridin-hydrochlorid2-Methyl-4,5-bis(sulfanylmethyl)pyridin-3-ol--hydrogen chloride (1/1)
Database identifiers
- CAS
13331-81-2- PubChem CID
- 202802
- DTXSID
DTXSID20158072
Properties
Computed structural properties
- Topological polar surface area
- 35.1 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 145
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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