4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde

C10H10O4S — CID 105483830

IUPAC4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(O)CCS2(=O)=O
InChIInChI=1S/C10H10O4S/c11-6-7-1-2-10-8(5-7)9(12)3-4-15(10,13)14/h1-2,5-6,9,12H,3-4H2
InChIKeyAZCDQFJHKCIRJO-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.71
Rot. Bonds1

About 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde

4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde (PubChem CID 105483830) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde
PubChem CID105483830
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(O)CCS2(=O)=O
InChIInChI=1S/C10H10O4S/c11-6-7-1-2-10-8(5-7)9(12)3-4-15(10,13)14/h1-2,5-6,9,12H,3-4H2
InChIKeyAZCDQFJHKCIRJO-UHFFFAOYSA-N
XLogP0.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde?
The IUPAC name of 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde (CID 105483830) is 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde?
The canonical SMILES for 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde is O=Cc1ccc2c(c1)C(O)CCS2(=O)=O.
What is the InChIKey of 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde?
The InChIKey is AZCDQFJHKCIRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-6-7-1-2-10-8(5-7)9(12)3-4-15(10,13)14/h1-2,5-6,9,12H,3-4H2.
What are the key properties of 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde?
4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde has a molecular weight of 226.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbaldehyde is sourced from PubChem (CID 105483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).