4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde

C10H6F2OS — CID 131432948

IUPAC4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2cc(F)cc(F)c12
InChIInChI=1S/C10H6F2OS/c1-5-9(4-13)14-8-3-6(11)2-7(12)10(5)8/h2-4H,1H3
InChIKeyOJEQQERSGDDNLU-UHFFFAOYSA-N
MW212.22 g/mol
LogP3.30
Rot. Bonds1

About 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde

4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131432948) has the molecular formula C10H6F2OS and a molecular weight of 212.22 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID131432948
Molecular FormulaC10H6F2OS
Molecular Weight212.22 g/mol
Exact Mass212.01
IUPAC Name4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2cc(F)cc(F)c12
InChIInChI=1S/C10H6F2OS/c1-5-9(4-13)14-8-3-6(11)2-7(12)10(5)8/h2-4H,1H3
InChIKeyOJEQQERSGDDNLU-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde (CID 131432948) is 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde is Cc1c(C=O)sc2cc(F)cc(F)c12.
What is the InChIKey of 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is OJEQQERSGDDNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2OS/c1-5-9(4-13)14-8-3-6(11)2-7(12)10(5)8/h2-4H,1H3.
What are the key properties of 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 212.22 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131432948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).