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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Related Compounds

6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
CID 167516990
3-cyclopentyl-4-hydroxybenzaldehyde
CID 23439068
3-cycloheptyl-4-hydroxybenzaldehyde
CID 155670668
4-hydroxy-3-(oxolan-2-yl)benzaldehyde
CID 91664714
6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 84704436
4-cyclopropyl-6-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 53307808
3-propan-2-yl-2,3-dihydro-1H-indene-5-carbaldehyde
CID 167441479
1-amino-2,3-dihydro-1H-indene-5-carbaldehyde
CID 56947686
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
CID 62360131
(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 162949019
5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 162949018
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171

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).