2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde

C11H12O3S — CID 117202841

IUPAC2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde
SMILESCC1Cc2c(CC=O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O3S/c1-8-7-10-9(5-6-12)3-2-4-11(10)15(8,13)14/h2-4,6,8H,5,7H2,1H3
InChIKeyWDJBFXYGFQXUDU-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.15
Rot. Bonds2

About 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde

2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde (PubChem CID 117202841) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde
PubChem CID117202841
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde
SMILESCC1Cc2c(CC=O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O3S/c1-8-7-10-9(5-6-12)3-2-4-11(10)15(8,13)14/h2-4,6,8H,5,7H2,1H3
InChIKeyWDJBFXYGFQXUDU-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde?
The IUPAC name of 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde (CID 117202841) is 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde is CC1Cc2c(CC=O)cccc2S1(=O)=O.
What is the InChIKey of 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde?
The InChIKey is WDJBFXYGFQXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8-7-10-9(5-6-12)3-2-4-11(10)15(8,13)14/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde?
2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde has a molecular weight of 224.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)acetaldehyde is sourced from PubChem (CID 117202841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).