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

C18H15NOS — CID 1481622

IUPAC2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESCc1ccc(CSc2nc3ccccc3cc2C=O)cc1
InChIInChI=1S/C18H15NOS/c1-13-6-8-14(9-7-13)12-21-18-16(11-20)10-15-4-2-3-5-17(15)19-18/h2-11H,12H2,1H3
InChIKeyYKUISWUAQBDQKG-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.65
Rot. Bonds4

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

2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde (PubChem CID 1481622) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde
PubChem CID1481622
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde
SMILESCc1ccc(CSc2nc3ccccc3cc2C=O)cc1
InChIInChI=1S/C18H15NOS/c1-13-6-8-14(9-7-13)12-21-18-16(11-20)10-15-4-2-3-5-17(15)19-18/h2-11H,12H2,1H3
InChIKeyYKUISWUAQBDQKG-UHFFFAOYSA-N
XLogP4.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
Ethanone, 1-phenyl-2-(2-quinolinylthio)-
CID 264065
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-(6-Phenanthridinylthio)-1-phenylethanone
CID 264067
3-[(quinolin-2-ylsulfanyl)methyl]-1,2,3-benzotriazin-4(3H)-one
CID 694451
N-{4-[2-(3-Ethyl-7-methyl-quinolin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 1440469
2-[(3,4-Dichlorobenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 1481617
3-[(4-Methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2565655
N-{4-[2-(3-Ethyl-8-methyl-quinolin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 3207980
2-[(4-Chlorobenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 3448294
2-[(3-Fluoropropyl)sulfanyl]-3-quinolinecarbaldehyde
CID 4594149
(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 155546963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde (CID 1481622) is 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde is Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
The InChIKey is YKUISWUAQBDQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-13-6-8-14(9-7-13)12-21-18-16(11-20)10-15-4-2-3-5-17(15)19-18/h2-11H,12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde?
2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde has a molecular weight of 293.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 1481622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).