1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde

C9H8O3S — CID 117199416

IUPAC1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
SMILESO=CC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-5,7H,6H2
InChIKeyKVRYITWMVVWYMC-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.76
Rot. Bonds1

About 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde

1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde (PubChem CID 117199416) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
PubChem CID117199416
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
SMILESO=CC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-5,7H,6H2
InChIKeyKVRYITWMVVWYMC-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.76
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 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde (CID 117199416) is 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde is O=CC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde?
The InChIKey is KVRYITWMVVWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-5,7H,6H2.
What are the key properties of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde?
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde has a molecular weight of 196.23 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 117199416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).