2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde

C11H10O3S — CID 117204940

IUPAC2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde
SMILESCC1=CS(=O)(=O)c2cc(CC=O)ccc21
InChIInChI=1S/C11H10O3S/c1-8-7-15(13,14)11-6-9(4-5-12)2-3-10(8)11/h2-3,5-7H,4H2,1H3
InChIKeyANTJPYVIZRRRJZ-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.58
Rot. Bonds2

About 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde

2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde (PubChem CID 117204940) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde
PubChem CID117204940
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde
SMILESCC1=CS(=O)(=O)c2cc(CC=O)ccc21
InChIInChI=1S/C11H10O3S/c1-8-7-15(13,14)11-6-9(4-5-12)2-3-10(8)11/h2-3,5-7H,4H2,1H3
InChIKeyANTJPYVIZRRRJZ-UHFFFAOYSA-N
XLogP1.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.58
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-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde (CID 117204940) is 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde is CC1=CS(=O)(=O)c2cc(CC=O)ccc21.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde?
The InChIKey is ANTJPYVIZRRRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-8-7-15(13,14)11-6-9(4-5-12)2-3-10(8)11/h2-3,5-7H,4H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde?
2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde has a molecular weight of 222.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde is sourced from PubChem (CID 117204940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).