2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone

C16H21BrOS — CID 66144817

IUPAC2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CSc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrOS/c1-2-12-7-9-13(10-8-12)15(18)11-19-16-6-4-3-5-14(16)17/h3-6,12-13H,2,7-11H2,1H3
InChIKeyIOCHBPZFYRDCHY-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.33
Rot. Bonds5

About 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone

2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone (PubChem CID 66144817) has the molecular formula C16H21BrOS and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone
PubChem CID66144817
Molecular FormulaC16H21BrOS
Molecular Weight341.31 g/mol
Exact Mass340.05
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CSc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrOS/c1-2-12-7-9-13(10-8-12)15(18)11-19-16-6-4-3-5-14(16)17/h3-6,12-13H,2,7-11H2,1H3
InChIKeyIOCHBPZFYRDCHY-UHFFFAOYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)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-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone (CID 66144817) is 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone is CCC1CCC(C(=O)CSc2ccccc2Br)CC1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone?
The InChIKey is IOCHBPZFYRDCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrOS/c1-2-12-7-9-13(10-8-12)15(18)11-19-16-6-4-3-5-14(16)17/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone has a molecular weight of 341.31 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone is sourced from PubChem (CID 66144817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).