2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone

C16H20BrNOS — CID 56537890

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
SMILESC=C1CCN(C(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C16H20BrNOS/c1-11-4-6-18(7-5-11)16(19)10-20-15-9-12(2)14(17)8-13(15)3/h8-9H,1,4-7,10H2,2-3H3
InChIKeyKBULNEQFMILKRV-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.34
Rot. Bonds3

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone (PubChem CID 56537890) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
PubChem CID56537890
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
SMILESC=C1CCN(C(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C16H20BrNOS/c1-11-4-6-18(7-5-11)16(19)10-20-15-9-12(2)14(17)8-13(15)3/h8-9H,1,4-7,10H2,2-3H3
InChIKeyKBULNEQFMILKRV-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone (CID 56537890) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone is C=C1CCN(C(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone?
The InChIKey is KBULNEQFMILKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11-4-6-18(7-5-11)16(19)10-20-15-9-12(2)14(17)8-13(15)3/h8-9H,1,4-7,10H2,2-3H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone has a molecular weight of 354.31 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone is sourced from PubChem (CID 56537890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).