Basic information
- CAS
21907-94-8- Standard SMILES
CC(=O)SCc1cnc(C)c(O)c1CO- InChIKey
RYECBGOLQYHLED-UHFFFAOYSA-N- Molecular formula
- C10H13NO3S
- Average molar mass
- 227.28 g/mol
- Monoisotopic mass
- 227.06161445
Names & identifiers
- Preferred name
- Pyridoxine 5-thioacetate
- IUPAC
- S-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl] ethanethioate
- English name
- 5-Acetylthiomethyl-3-hydroxy-2-methyl-4-pyridinemethanol
- Molecular weight
- 0
Names & synonyms
Pyridoxine 5-thioacetate21907-94-8BRN 15350755-Mercapto-pyridoxin-thioacetat [German]5-Mercapto-pyridoxin-thioacetatDTXSID301763234-Pyridinemethanol, 5-acetylthiomethyl-3-hydroxy-2-methyl-4-Pyridinemethanol, 3-hydroxy-5-(mercaptomethyl)-2-methyl-, S-acetate2-Methyl-3-hydroxy-4-hydroxymethyl-5-acetylmercaptomethyl-pyridin [German]Acetic acid, thio-, S-((3-hydroxy-4-(hydroxymethyl)-2-methyl-5-pyridyl)methyl) esterEthanethioic acid, S-((3-hydroxy-4-(hydroxymethyl)-2-methyl-5-pyridinyl)methyl) ester5-21-05-00502 (Beilstein Handbook Reference)
Show more names
5-Acetylthiomethyl-3-hydroxy-2-methyl-4-pyridinemethanolThioacetic acid S-[[3-hydroxy-4-(hydroxymethyl)-2-methylpyridin-5-yl]methyl] ester
2-Methyl-3-hydroxy-4-hydroxymethyl-5-acetylmercaptomethyl-pyridinEthanethioic acid, S-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl) esterRefChem:377435DTXCID30988144-Pyridinemethanol, 3-hydroxy-5-(mercaptomethyl)-2-methyl-, S-acetate (6CI)Ethanethioic acid, S-((3-hydroxy-4-(hydroxymethyl)-2-methyl-5-pyridinyl)methyl) ester (9CI)Ethanethioic acid, S-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl) ester (9CI)S-{[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl} ethanethioate
Database identifiers
- CAS
21907-94-8- PubChem CID
- 30855
- DTXSID
DTXSID30176323- Nikkaji
- J85.690H
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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