3-sulfanyl-1-benzofuran-2-carbaldehyde

C9H6O2S — CID 86718692

IUPAC3-sulfanyl-1-benzofuran-2-carbaldehyde
SMILESO=Cc1oc2ccccc2c1S
InChIInChI=1S/C9H6O2S/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-5,12H
InChIKeyYORFZEIABWRVMS-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.53
Rot. Bonds1

About 3-sulfanyl-1-benzofuran-2-carbaldehyde

3-sulfanyl-1-benzofuran-2-carbaldehyde (PubChem CID 86718692) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-sulfanyl-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-sulfanyl-1-benzofuran-2-carbaldehyde
PubChem CID86718692
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name3-sulfanyl-1-benzofuran-2-carbaldehyde
SMILESO=Cc1oc2ccccc2c1S
InChIInChI=1S/C9H6O2S/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-5,12H
InChIKeyYORFZEIABWRVMS-UHFFFAOYSA-N
XLogP2.53
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-sulfanyl-1-benzofuran-2-carbaldehyde (CID 86718692) is 3-sulfanyl-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-sulfanyl-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-sulfanyl-1-benzofuran-2-carbaldehyde is O=Cc1oc2ccccc2c1S.
What is the InChIKey of 3-sulfanyl-1-benzofuran-2-carbaldehyde?
The InChIKey is YORFZEIABWRVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-5,12H.
What are the key properties of 3-sulfanyl-1-benzofuran-2-carbaldehyde?
3-sulfanyl-1-benzofuran-2-carbaldehyde has a molecular weight of 178.21 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 86718692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).