7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde

C9H5FOS2 — CID 130827131

IUPAC7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1ccc(F)c2scc(S)c12
InChIInChI=1S/C9H5FOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-4,12H
InChIKeyQMVFWERNEGUFOU-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.14
Rot. Bonds1

About 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde

7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde (PubChem CID 130827131) has the molecular formula C9H5FOS2 and a molecular weight of 212.27 g/mol. Its IUPAC name is 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
PubChem CID130827131
Molecular FormulaC9H5FOS2
Molecular Weight212.27 g/mol
Exact Mass211.98
IUPAC Name7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1ccc(F)c2scc(S)c12
InChIInChI=1S/C9H5FOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-4,12H
InChIKeyQMVFWERNEGUFOU-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.14
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 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde (CID 130827131) is 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde is O=Cc1ccc(F)c2scc(S)c12.
What is the InChIKey of 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde?
The InChIKey is QMVFWERNEGUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-4,12H.
What are the key properties of 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde?
7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde has a molecular weight of 212.27 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130827131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).