1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone

C15H14BrNOS — CID 6424216

IUPAC1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=S)c1
InChIInChI=1S/C15H14BrNOS/c1-10-7-11(2)17(15(19)8-10)9-14(18)12-3-5-13(16)6-4-12/h3-8H,9H2,1-2H3
InChIKeyDVJLFNZDDKCFCU-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.48
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone

1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone (PubChem CID 6424216) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone
PubChem CID6424216
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=S)c1
InChIInChI=1S/C15H14BrNOS/c1-10-7-11(2)17(15(19)8-10)9-14(18)12-3-5-13(16)6-4-12/h3-8H,9H2,1-2H3
InChIKeyDVJLFNZDDKCFCU-UHFFFAOYSA-N
XLogP4.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone (CID 6424216) is 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone is Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=S)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone?
The InChIKey is DVJLFNZDDKCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-10-7-11(2)17(15(19)8-10)9-14(18)12-3-5-13(16)6-4-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone?
1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone has a molecular weight of 336.25 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,4-dimethyl-6-sulfanylidene-1-pyridinyl)ethanone is sourced from PubChem (CID 6424216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).