3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde

C9H3Cl2FOS — CID 87718843

IUPAC3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(Cl)cc(F)c2c1Cl
InChIInChI=1S/C9H3Cl2FOS/c10-4-1-5(12)8-6(2-4)14-7(3-13)9(8)11/h1-3H
InChIKeyKQHFHOICESIXKJ-UHFFFAOYSA-N
MW249.09 g/mol
LogP4.16
Rot. Bonds1

About 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde

3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde (PubChem CID 87718843) has the molecular formula C9H3Cl2FOS and a molecular weight of 249.09 g/mol. Its IUPAC name is 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde
PubChem CID87718843
Molecular FormulaC9H3Cl2FOS
Molecular Weight249.09 g/mol
Exact Mass247.93
IUPAC Name3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(Cl)cc(F)c2c1Cl
InChIInChI=1S/C9H3Cl2FOS/c10-4-1-5(12)8-6(2-4)14-7(3-13)9(8)11/h1-3H
InChIKeyKQHFHOICESIXKJ-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde (CID 87718843) is 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cc(Cl)cc(F)c2c1Cl.
What is the InChIKey of 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde?
The InChIKey is KQHFHOICESIXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2FOS/c10-4-1-5(12)8-6(2-4)14-7(3-13)9(8)11/h1-3H.
What are the key properties of 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde?
3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde has a molecular weight of 249.09 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-fluoro-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 87718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).