1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone

C16H21BrO2S — CID 63407399

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSC2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21BrO2S/c1-11-4-3-5-13(8-11)20-10-15(18)12-6-7-16(19-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyZAKQFNVAKJCZIW-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.95
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone

1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone (PubChem CID 63407399) has the molecular formula C16H21BrO2S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone
PubChem CID63407399
Molecular FormulaC16H21BrO2S
Molecular Weight357.31 g/mol
Exact Mass356.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSC2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21BrO2S/c1-11-4-3-5-13(8-11)20-10-15(18)12-6-7-16(19-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyZAKQFNVAKJCZIW-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanone
CID 64637769
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
1-(3-bromo-4-methoxyphenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681492
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone
CID 116917050
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone (CID 63407399) is 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone is COc1ccc(C(=O)CSC2CCCC(C)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone?
The InChIKey is ZAKQFNVAKJCZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2S/c1-11-4-3-5-13(8-11)20-10-15(18)12-6-7-16(19-2)14(17)9-12/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone?
1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone has a molecular weight of 357.31 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylethanone is sourced from PubChem (CID 63407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).