3,7-dihydroxy-1-benzothiophene-4-carbaldehyde

C9H6O3S — CID 130839061

IUPAC3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1ccc(O)c2scc(O)c12
InChIInChI=1S/C9H6O3S/c10-3-5-1-2-6(11)9-8(5)7(12)4-13-9/h1-4,11-12H
InChIKeyAKPIMOLBBQLUNW-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.12
Rot. Bonds1

About 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde

3,7-dihydroxy-1-benzothiophene-4-carbaldehyde (PubChem CID 130839061) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
PubChem CID130839061
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1ccc(O)c2scc(O)c12
InChIInChI=1S/C9H6O3S/c10-3-5-1-2-6(11)9-8(5)7(12)4-13-9/h1-4,11-12H
InChIKeyAKPIMOLBBQLUNW-UHFFFAOYSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde (CID 130839061) is 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde is O=Cc1ccc(O)c2scc(O)c12.
What is the InChIKey of 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde?
The InChIKey is AKPIMOLBBQLUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-3-5-1-2-6(11)9-8(5)7(12)4-13-9/h1-4,11-12H.
What are the key properties of 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde?
3,7-dihydroxy-1-benzothiophene-4-carbaldehyde has a molecular weight of 194.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130839061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).