1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone

C14H12BrNOS — CID 18510222

IUPAC1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNOS/c1-18-13-4-2-10(3-5-13)6-14(17)11-7-12(15)9-16-8-11/h2-5,7-9H,6H2,1H3
InChIKeyCYJITANQGNWXLN-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.99
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone

1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 18510222) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone
PubChem CID18510222
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNOS/c1-18-13-4-2-10(3-5-13)6-14(17)11-7-12(15)9-16-8-11/h2-5,7-9H,6H2,1H3
InChIKeyCYJITANQGNWXLN-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone (CID 18510222) is 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone is CSc1ccc(CC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is CYJITANQGNWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-18-13-4-2-10(3-5-13)6-14(17)11-7-12(15)9-16-8-11/h2-5,7-9H,6H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone?
1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 322.23 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 18510222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).