Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate

HCID 10012449

Notes Reactions

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Basic information

CAS: 87206-45-9
Standard SMILES: COC(=O)C1CSCCC1O
InChIKey: WCYCFRFETLXIJS-UHFFFAOYSA-N
Molecular formula: C7H12O3S
Average molar mass: 176.24 g/mol
Monoisotopic mass: 176.05071541

Names & identifiers

Preferred name: Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
IUPAC: methyl 4-hydroxythiane-3-carboxylate

Names & synonyms

87206-45-9Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylateSCHEMBL14593867WCYCFRFETLXIJS-UHFFFAOYSA-NDTXSID801192050DA-018511,2,4,5-Tetradeoxy-1,5-epithio-2-(methoxycarbonyl)pentitol1,5-Anhydro-2,4-dideoxy-2-(methoxycarbonyl)-1-thiopentitol

Database identifiers

CAS: 87206-45-9
PubChem CID: 10012449
DTXSID: DTXSID801192050

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Related reactions

4 records

New reaction record

HRID 148158As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 834398As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1053962As productuspto-grants-2016_07

HRID 1053963As reactantuspto-grants-2016_07

Compound notes

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