2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde

C17H12ClNOS — CID 3448294

IUPAC2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS/c18-15-7-5-12(6-8-15)11-21-17-14(10-20)9-13-3-1-2-4-16(13)19-17/h1-10H,11H2
InChIKeyXTBIXBKCIIFYDT-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.99
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde (PubChem CID 3448294) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
PubChem CID3448294
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS/c18-15-7-5-12(6-8-15)11-21-17-14(10-20)9-13-3-1-2-4-16(13)19-17/h1-10H,11H2
InChIKeyXTBIXBKCIIFYDT-UHFFFAOYSA-N
XLogP4.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.99
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-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde (CID 3448294) is 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde is O=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The InChIKey is XTBIXBKCIIFYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-15-7-5-12(6-8-15)11-21-17-14(10-20)9-13-3-1-2-4-16(13)19-17/h1-10H,11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde?
2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde has a molecular weight of 313.81 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 3448294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).