(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone

C18H14BrNOS — CID 178032412

IUPAC(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone
SMILESCSc1ccc2nccc(C(=O)c3ccc(Br)cc3C)c2c1
InChIInChI=1S/C18H14BrNOS/c1-11-9-12(19)3-5-14(11)18(21)15-7-8-20-17-6-4-13(22-2)10-16(15)17/h3-10H,1-2H3
InChIKeyXRDIKOKIUBZXRO-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.26
Rot. Bonds3

About (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone

(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone (PubChem CID 178032412) has the molecular formula C18H14BrNOS and a molecular weight of 372.29 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone
PubChem CID178032412
Molecular FormulaC18H14BrNOS
Molecular Weight372.29 g/mol
Exact Mass371.00
IUPAC Name(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone
SMILESCSc1ccc2nccc(C(=O)c3ccc(Br)cc3C)c2c1
InChIInChI=1S/C18H14BrNOS/c1-11-9-12(19)3-5-14(11)18(21)15-7-8-20-17-6-4-13(22-2)10-16(15)17/h3-10H,1-2H3
InChIKeyXRDIKOKIUBZXRO-UHFFFAOYSA-N
XLogP5.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone (CID 178032412) is (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone is CSc1ccc2nccc(C(=O)c3ccc(Br)cc3C)c2c1.
What is the InChIKey of (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone?
The InChIKey is XRDIKOKIUBZXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNOS/c1-11-9-12(19)3-5-14(11)18(21)15-7-8-20-17-6-4-13(22-2)10-16(15)17/h3-10H,1-2H3.
What are the key properties of (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone?
(4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone has a molecular weight of 372.29 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(6-methylsulfanylquinolin-4-yl)methanone is sourced from PubChem (CID 178032412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).