4-oxo-2,3-dihydrothiochromene-5-carboxylic acid

C10H8O3S — CID 130039203

IUPAC4-oxo-2,3-dihydrothiochromene-5-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)CCS2
InChIInChI=1S/C10H8O3S/c11-7-4-5-14-8-3-1-2-6(9(7)8)10(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyZVHBLOYFYWACQB-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.06
Rot. Bonds1

About 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid

4-oxo-2,3-dihydrothiochromene-5-carboxylic acid (PubChem CID 130039203) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2,3-dihydrothiochromene-5-carboxylic acid
PubChem CID130039203
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name4-oxo-2,3-dihydrothiochromene-5-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)CCS2
InChIInChI=1S/C10H8O3S/c11-7-4-5-14-8-3-1-2-6(9(7)8)10(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyZVHBLOYFYWACQB-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid?
The IUPAC name of 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid (CID 130039203) is 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid.
What is the SMILES notation for 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid?
The canonical SMILES for 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid is O=C(O)c1cccc2c1C(=O)CCS2.
What is the InChIKey of 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid?
The InChIKey is ZVHBLOYFYWACQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c11-7-4-5-14-8-3-1-2-6(9(7)8)10(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid?
4-oxo-2,3-dihydrothiochromene-5-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-dihydrothiochromene-5-carboxylic acid is sourced from PubChem (CID 130039203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).