2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde

C17H11Cl2NOS — CID 1481617

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NOS/c18-14-6-5-11(7-15(14)19)10-22-17-13(9-21)8-12-3-1-2-4-16(12)20-17/h1-9H,10H2
InChIKeyGSWVSCLPMUCKTL-UHFFFAOYSA-N
MW348.25 g/mol
LogP5.65
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde

2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde (PubChem CID 1481617) has the molecular formula C17H11Cl2NOS and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
PubChem CID1481617
Molecular FormulaC17H11Cl2NOS
Molecular Weight348.25 g/mol
Exact Mass346.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NOS/c18-14-6-5-11(7-15(14)19)10-22-17-13(9-21)8-12-3-1-2-4-16(12)20-17/h1-9H,10H2
InChIKeyGSWVSCLPMUCKTL-UHFFFAOYSA-N
XLogP5.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde (CID 1481617) is 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde is O=Cc1cc2ccccc2nc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The InChIKey is GSWVSCLPMUCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NOS/c18-14-6-5-11(7-15(14)19)10-22-17-13(9-21)8-12-3-1-2-4-16(12)20-17/h1-9H,10H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde has a molecular weight of 348.25 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 1481617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).