4-oxo-6-phenylthiopyran-2-carboxylic acid

C12H8O3S — CID 171384709

IUPAC4-oxo-6-phenylthiopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(-c2ccccc2)s1
InChIInChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)
InChIKeyYKWLBYNKNBRQRT-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.47
Rot. Bonds2

About 4-oxo-6-phenylthiopyran-2-carboxylic acid

4-oxo-6-phenylthiopyran-2-carboxylic acid (PubChem CID 171384709) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-oxo-6-phenylthiopyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-phenylthiopyran-2-carboxylic acid
PubChem CID171384709
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC Name4-oxo-6-phenylthiopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(-c2ccccc2)s1
InChIInChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)
InChIKeyYKWLBYNKNBRQRT-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenylthiopyran-2-carboxylic acid?
The IUPAC name of 4-oxo-6-phenylthiopyran-2-carboxylic acid (CID 171384709) is 4-oxo-6-phenylthiopyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-phenylthiopyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-phenylthiopyran-2-carboxylic acid is O=C(O)c1cc(=O)cc(-c2ccccc2)s1.
What is the InChIKey of 4-oxo-6-phenylthiopyran-2-carboxylic acid?
The InChIKey is YKWLBYNKNBRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15).
What are the key properties of 4-oxo-6-phenylthiopyran-2-carboxylic acid?
4-oxo-6-phenylthiopyran-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenylthiopyran-2-carboxylic acid is sourced from PubChem (CID 171384709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).