5-chloro-1-benzothiophene-3-carbaldehyde

C9H5ClOS — CID 2798771

IUPAC5-chloro-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKeyJDEWSTAKAXZTOX-UHFFFAOYSA-N
MW196.66 g/mol
LogP3.37
Rot. Bonds1

About 5-chloro-1-benzothiophene-3-carbaldehyde

5-chloro-1-benzothiophene-3-carbaldehyde (PubChem CID 2798771) has the molecular formula C9H5ClOS and a molecular weight of 196.66 g/mol. Its IUPAC name is 5-chloro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-benzothiophene-3-carbaldehyde
PubChem CID2798771
Molecular FormulaC9H5ClOS
Molecular Weight196.66 g/mol
Exact Mass195.97
IUPAC Name5-chloro-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKeyJDEWSTAKAXZTOX-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 53.37
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 5-chloro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-chloro-1-benzothiophene-3-carbaldehyde (CID 2798771) is 5-chloro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-chloro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-chloro-1-benzothiophene-3-carbaldehyde is O=Cc1csc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-1-benzothiophene-3-carbaldehyde?
The InChIKey is JDEWSTAKAXZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H.
What are the key properties of 5-chloro-1-benzothiophene-3-carbaldehyde?
5-chloro-1-benzothiophene-3-carbaldehyde has a molecular weight of 196.66 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 2798771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).