2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde

C13H12FNOS — CID 4594149

IUPAC2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCCCF
InChIInChI=1S/C13H12FNOS/c14-6-3-7-17-13-11(9-16)8-10-4-1-2-5-12(10)15-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeySYRVJICRQZRBAI-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.50
Rot. Bonds5

About 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde

2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde (PubChem CID 4594149) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde
PubChem CID4594149
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCCCF
InChIInChI=1S/C13H12FNOS/c14-6-3-7-17-13-11(9-16)8-10-4-1-2-5-12(10)15-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeySYRVJICRQZRBAI-UHFFFAOYSA-N
XLogP3.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde?
The IUPAC name of 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde (CID 4594149) is 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde is O=Cc1cc2ccccc2nc1SCCCF.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde?
The InChIKey is SYRVJICRQZRBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-6-3-7-17-13-11(9-16)8-10-4-1-2-5-12(10)15-13/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde?
2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 4594149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).