1,1-dioxo-1-benzothiophene-3-carbaldehyde

C9H6O3S — CID 84665316

IUPAC1,1-dioxo-1-benzothiophene-3-carbaldehyde
SMILESO=CC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H6O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-6H
InChIKeyCOCYFZOHPZLXBF-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.01
Rot. Bonds1

About 1,1-dioxo-1-benzothiophene-3-carbaldehyde

1,1-dioxo-1-benzothiophene-3-carbaldehyde (PubChem CID 84665316) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1,1-dioxo-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name1,1-dioxo-1-benzothiophene-3-carbaldehyde
PubChem CID84665316
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name1,1-dioxo-1-benzothiophene-3-carbaldehyde
SMILESO=CC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H6O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-6H
InChIKeyCOCYFZOHPZLXBF-UHFFFAOYSA-N
XLogP1.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propyl-1-benzothiophene 1,1-dioxide
CID 126543677
3-cycloheptyl-1-benzothiophene 1,1-dioxide
CID 173079688
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine
CID 16639887
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
CID 84701326
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 705143
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 46912200

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 1,1-dioxo-1-benzothiophene-3-carbaldehyde (CID 84665316) is 1,1-dioxo-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 1,1-dioxo-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 1,1-dioxo-1-benzothiophene-3-carbaldehyde is O=CC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1-benzothiophene-3-carbaldehyde?
The InChIKey is COCYFZOHPZLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-6H.
What are the key properties of 1,1-dioxo-1-benzothiophene-3-carbaldehyde?
1,1-dioxo-1-benzothiophene-3-carbaldehyde has a molecular weight of 194.21 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 84665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).