6,7-difluoro-1-benzothiophene-4-carbaldehyde

C9H4F2OS — CID 130961010

IUPAC6,7-difluoro-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(F)c(F)c2sccc12
InChIInChI=1S/C9H4F2OS/c10-7-3-5(4-12)6-1-2-13-9(6)8(7)11/h1-4H
InChIKeySJVFCCYABWSNJZ-UHFFFAOYSA-N
MW198.19 g/mol
LogP2.99
Rot. Bonds1

About 6,7-difluoro-1-benzothiophene-4-carbaldehyde

6,7-difluoro-1-benzothiophene-4-carbaldehyde (PubChem CID 130961010) has the molecular formula C9H4F2OS and a molecular weight of 198.19 g/mol. Its IUPAC name is 6,7-difluoro-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name6,7-difluoro-1-benzothiophene-4-carbaldehyde
PubChem CID130961010
Molecular FormulaC9H4F2OS
Molecular Weight198.19 g/mol
Exact Mass198.00
IUPAC Name6,7-difluoro-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(F)c(F)c2sccc12
InChIInChI=1S/C9H4F2OS/c10-7-3-5(4-12)6-1-2-13-9(6)8(7)11/h1-4H
InChIKeySJVFCCYABWSNJZ-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-1-benzothiophene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-difluoro-4-iodo-1-benzothiophene
CID 130877264
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405
7-amino-6-iodo-1-benzothiophene-4-carbaldehyde
CID 130956743
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
6-amino-7-ethyl-1-benzothiophene-4-carbaldehyde
CID 130898262
4-amino-7-hydroxy-1-benzothiophene-5-carbaldehyde
CID 130855197
7-fluoro-6-hydroxy-1-benzothiophene-5-carbaldehyde
CID 131150700
4,7-dibromo-1-benzothiophene-5-carbaldehyde
CID 130914405
4-amino-5-ethyl-1-benzothiophene-7-carbaldehyde
CID 131030928
2,3,4,5-tetrafluorobenzaldehyde
CID 2734023
7-fluoro-1-benzothiophene-3-carbaldehyde
CID 82374224
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 6,7-difluoro-1-benzothiophene-4-carbaldehyde (CID 130961010) is 6,7-difluoro-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 6,7-difluoro-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 6,7-difluoro-1-benzothiophene-4-carbaldehyde is O=Cc1cc(F)c(F)c2sccc12.
What is the InChIKey of 6,7-difluoro-1-benzothiophene-4-carbaldehyde?
The InChIKey is SJVFCCYABWSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2OS/c10-7-3-5(4-12)6-1-2-13-9(6)8(7)11/h1-4H.
What are the key properties of 6,7-difluoro-1-benzothiophene-4-carbaldehyde?
6,7-difluoro-1-benzothiophene-4-carbaldehyde has a molecular weight of 198.19 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130961010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).