6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde

C8H3FO3S — CID 166608209

IUPAC6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2oc(=S)oc2cc1F
InChIInChI=1S/C8H3FO3S/c9-5-2-7-6(1-4(5)3-10)11-8(13)12-7/h1-3H
InChIKeyHLHIRQJDNMCLLF-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.71
Rot. Bonds1

About 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde

6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde (PubChem CID 166608209) has the molecular formula C8H3FO3S and a molecular weight of 198.17 g/mol. Its IUPAC name is 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde
PubChem CID166608209
Molecular FormulaC8H3FO3S
Molecular Weight198.17 g/mol
Exact Mass197.98
IUPAC Name6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2oc(=S)oc2cc1F
InChIInChI=1S/C8H3FO3S/c9-5-2-7-6(1-4(5)3-10)11-8(13)12-7/h1-3H
InChIKeyHLHIRQJDNMCLLF-UHFFFAOYSA-N
XLogP2.71
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-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 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde (CID 166608209) is 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2oc(=S)oc2cc1F.
What is the InChIKey of 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is HLHIRQJDNMCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FO3S/c9-5-2-7-6(1-4(5)3-10)11-8(13)12-7/h1-3H.
What are the key properties of 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde?
6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 198.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-sulfanylidene-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 166608209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).