methyl 4-hydroxy-2H-thiopyran-3-carboxylate

C7H8O3S — CID 86151947

IUPACmethyl 4-hydroxy-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=C(O)C=CSC1
InChIInChI=1S/C7H8O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h2-3,8H,4H2,1H3
InChIKeyYBXUVKFJGMVVCP-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.23
Rot. Bonds1

About methyl 4-hydroxy-2H-thiopyran-3-carboxylate

methyl 4-hydroxy-2H-thiopyran-3-carboxylate (PubChem CID 86151947) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl 4-hydroxy-2H-thiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2H-thiopyran-3-carboxylate
PubChem CID86151947
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Namemethyl 4-hydroxy-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=C(O)C=CSC1
InChIInChI=1S/C7H8O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h2-3,8H,4H2,1H3
InChIKeyYBXUVKFJGMVVCP-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2H-thiopyran-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2H-thiopyran-3-carboxylate (CID 86151947) is methyl 4-hydroxy-2H-thiopyran-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2H-thiopyran-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2H-thiopyran-3-carboxylate is COC(=O)C1=C(O)C=CSC1.
What is the InChIKey of methyl 4-hydroxy-2H-thiopyran-3-carboxylate?
The InChIKey is YBXUVKFJGMVVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h2-3,8H,4H2,1H3.
What are the key properties of methyl 4-hydroxy-2H-thiopyran-3-carboxylate?
methyl 4-hydroxy-2H-thiopyran-3-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2H-thiopyran-3-carboxylate is sourced from PubChem (CID 86151947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).